[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium

C21H30N9O+ — CID 143890343

IUPAC[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cc(Nc2nc(NC[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1C
InChIInChI=1S/C21H29N9O/c1-13-6-7-15(10-18(13)30-27-9-8-22)28-20-16(19(24)31)12-26-21(29-20)25-11-14-4-2-3-5-17(14)23/h6-10,12,14,17,22,30H,2-5,11,23H2,1H3,(H2,24,31)(H2,25,26,28,29)/p+1/b22-8+,27-9-/t14-,17-/m0/s1
InChIKeyLJHKYMUJBUSHHE-XSQFYHJESA-O
MW424.53 g/mol
LogP1.39
Rot. Bonds9

About [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium

[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium (PubChem CID 143890343) has the molecular formula C21H30N9O+ and a molecular weight of 424.53 g/mol. Its IUPAC name is [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium.

Molecular Properties

Compound Name[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
PubChem CID143890343
Molecular FormulaC21H30N9O+
Molecular Weight424.53 g/mol
Exact Mass424.26
IUPAC Name[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cc(Nc2nc(NC[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1C
InChIInChI=1S/C21H29N9O/c1-13-6-7-15(10-18(13)30-27-9-8-22)28-20-16(19(24)31)12-26-21(29-20)25-11-14-4-2-3-5-17(14)23/h6-10,12,14,17,22,30H,2-5,11,23H2,1H3,(H2,24,31)(H2,25,26,28,29)/p+1/b22-8+,27-9-/t14-,17-/m0/s1
InChIKeyLJHKYMUJBUSHHE-XSQFYHJESA-O
XLogP1.39
TPSA171.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium with MolForge

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Related Compounds

[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890643
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615
[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 143890369
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide
CID 143890502
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
CID 163891415
2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide
CID 123167632
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(6-fluoronaphthalen-2-yl)amino]pyrimidine-5-carboxamide
CID 57472000
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium?
The IUPAC name of [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium (CID 143890343) is [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium.
What is the SMILES notation for [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium?
The canonical SMILES for [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium is [H]/N=C/C=N\[NH2+]c1cc(Nc2nc(NC[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1C.
What is the InChIKey of [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium?
The InChIKey is LJHKYMUJBUSHHE-XSQFYHJESA-O. The full InChI is InChI=1S/C21H29N9O/c1-13-6-7-15(10-18(13)30-27-9-8-22)28-20-16(19(24)31)12-26-21(29-20)25-11-14-4-2-3-5-17(14)23/h6-10,12,14,17,22,30H,2-5,11,23H2,1H3,(H2,24,31)(H2,25,26,28,29)/p+1/b22-8+,27-9-/t14-,17-/m0/s1.
What are the key properties of [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium?
[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium has a molecular weight of 424.53 g/mol, XLogP of 1.39, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium is sourced from PubChem (CID 143890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).