(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile

C30H45N13O — CID 159426317

IUPAC(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile
SMILESC/C=C(\C#N)C(C)=O.CN=C(N)N.CNc1ncc(C#N)c(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C15H23N5.C7H8N4.C6H7NO.C2H7N3/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-5-6(3-8)4-10-7(9-2)11-5;1-3-6(4-7)5(2)8;1-5-2(3)4/h11,13H,4-10H2,1,3H3,(H,17,18,19);4H,1-2H3,(H,9,10,11);3H,1-2H3;1H3,(H4,3,4,5)/b;;6-3+;
InChIKeyLQJZXHPINVSQML-NNJMRBDMSA-N
MW603.78 g/mol
LogP3.50
Rot. Bonds7

About (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile

(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile (PubChem CID 159426317) has the molecular formula C30H45N13O and a molecular weight of 603.78 g/mol. Its IUPAC name is (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile
PubChem CID159426317
Molecular FormulaC30H45N13O
Molecular Weight603.78 g/mol
Exact Mass603.39
IUPAC Name(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile
SMILESC/C=C(\C#N)C(C)=O.CN=C(N)N.CNc1ncc(C#N)c(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C
InChIInChI=1S/C15H23N5.C7H8N4.C6H7NO.C2H7N3/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-5-6(3-8)4-10-7(9-2)11-5;1-3-6(4-7)5(2)8;1-5-2(3)4/h11,13H,4-10H2,1,3H3,(H,17,18,19);4H,1-2H3,(H,9,10,11);3H,1-2H3;1H3,(H4,3,4,5)/b;;6-3+;
InChIKeyLQJZXHPINVSQML-NNJMRBDMSA-N
XLogP3.50
TPSA212.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.78
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5H-pyrimidin-5-ide;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;3-(1-methylpiperidin-4-yl)propan-1-amine;yttrium
CID 160679585
5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;thiohypoiodous acid
CID 159240545
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
CID 157292636
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 123981911
2-N-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114516993
N-(2-cyanophenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110864681
2-N,5-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80790393
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172076

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile?
The IUPAC name of (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile (CID 159426317) is (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile is C/C=C(\C#N)C(C)=O.CN=C(N)N.CNc1ncc(C#N)c(C)n1.[C-]#[N+]c1cnc(NCCCC2CCN(C)CC2)nc1C.
What is the InChIKey of (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile?
The InChIKey is LQJZXHPINVSQML-NNJMRBDMSA-N. The full InChI is InChI=1S/C15H23N5.C7H8N4.C6H7NO.C2H7N3/c1-12-14(16-2)11-18-15(19-12)17-8-4-5-13-6-9-20(3)10-7-13;1-5-6(3-8)4-10-7(9-2)11-5;1-3-6(4-7)5(2)8;1-5-2(3)4/h11,13H,4-10H2,1,3H3,(H,17,18,19);4H,1-2H3,(H,9,10,11);3H,1-2H3;1H3,(H4,3,4,5)/b;;6-3+;.
What are the key properties of (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile?
(E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile has a molecular weight of 603.78 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetylbut-2-enenitrile;5-isocyano-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;2-methylguanidine;4-methyl-2-(methylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 159426317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).