N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide

C20H31N5O2 — CID 138666462

IUPACN-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
SMILESCN/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C
InChIInChI=1S/C20H31N5O2/c1-12(2)17(13(3)18(21-6)25-20(5)8-9-20)19(26)22-11-15-10-16(27-7)24-14(4)23-15/h10,21,25H,8-9,11H2,1-7H3,(H,22,26)/b18-13-
InChIKeySLSNQASUBLVCME-AQTBWJFISA-N
MW373.50 g/mol
LogP2.34
Rot. Bonds8

About N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide

N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide (PubChem CID 138666462) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
PubChem CID138666462
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide
SMILESCN/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C
InChIInChI=1S/C20H31N5O2/c1-12(2)17(13(3)18(21-6)25-20(5)8-9-20)19(26)22-11-15-10-16(27-7)24-14(4)23-15/h10,21,25H,8-9,11H2,1-7H3,(H,22,26)/b18-13-
InChIKeySLSNQASUBLVCME-AQTBWJFISA-N
XLogP2.34
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide with MolForge

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Related Compounds

4-[4-(4-Methoxy-6-methylpyrimidin-2-yl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 53589509
2-(Tert-butylamino)-1-[4-(4-methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 56778671
2-(dimethylamino)-N-ethyl-6-methoxypyrimidine-4-carboxamide
CID 122180007
N-(cyclopropylmethyl)-6-methoxy-2-piperazin-1-ylpyrimidine-4-carboxamide
CID 177658681
2-[[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-4-methyl-1H-pyrimidin-6-one
CID 154783469
N-cyclopropyl-2,6-dimethoxypyrimidine-4-carboxamide
CID 4648751
N-[(6-methoxy-2-methylsulfanylpyrimidin-4-yl)methyl]butanamide
CID 20240535
6-Acetylaminomethyl-2,4-dimethoxypyrimidine
CID 21793933
N-[(2,6-dimethoxypyrimidin-4-yl)methyl]-2-methylpropan-2-amine
CID 60058530
N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
CID 138665853
N-cyclopropyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
CID 138665983
1-(4-methoxy-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666175

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide (CID 138666462) is N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide is CN/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1cc(OC)nc(C)n1)=C(C)C.
What is the InChIKey of N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide?
The InChIKey is SLSNQASUBLVCME-AQTBWJFISA-N. The full InChI is InChI=1S/C20H31N5O2/c1-12(2)17(13(3)18(21-6)25-20(5)8-9-20)19(26)22-11-15-10-16(27-7)24-14(4)23-15/h10,21,25H,8-9,11H2,1-7H3,(H,22,26)/b18-13-.
What are the key properties of N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide?
N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide has a molecular weight of 373.50 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2-methylpyrimidin-4-yl)methyl]-3-methyl-2-[(Z)-1-(methylamino)-1-[(1-methylcyclopropyl)amino]prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).