1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen

C19H25N9O — CID 153330789

IUPAC1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen
SMILES[H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1.[H][H]
InChIInChI=1S/C19H23N9O.H2/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29;/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25);1H/b15-3-,20-5+,23-12+;
InChIKeyLPNMZFLSVZLTKG-OLVAKNBKSA-N
MW395.47 g/mol
LogP1.21
Rot. Bonds6

About 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen

1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen (PubChem CID 153330789) has the molecular formula C19H25N9O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen
PubChem CID153330789
Molecular FormulaC19H25N9O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen
SMILES[H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1.[H][H]
InChIInChI=1S/C19H23N9O.H2/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29;/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25);1H/b15-3-,20-5+,23-12+;
InChIKeyLPNMZFLSVZLTKG-OLVAKNBKSA-N
XLogP1.21
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen with MolForge

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Related Compounds

1-(4-(6-(4,5-dimethyl-1H-imidazol-1-yl)-2-methylpyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 70703751
1-(4-(6-(4,5-dimethyl-1H-imidazol-1-yl)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethanone
CID 70703782
N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
CID 72893254
2-{4-[(5-Methyl-1H-imidazol-4-YL)methyl]piperazin-1-YL}pyrimidine
CID 30982068
4-[6-[1H-imidazol-2-ylmethyl(methyl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 128095125
1-[4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)but-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139359844
1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(1H-imidazol-2-yl)-1-methylurea
CID 178147100
N~4~-ethyl-N~2~-methyl-N~2~-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 50976646
1-[3-[[2-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080331
1-[3-[[8-(pyrimidin-4-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117086085
N-methyl-2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)amino]acetamide
CID 59698703
1-ethyl-1,3,5-triazinane-2,4,6-trione;6-(2-methyl-1H-imidazol-5-yl)-1,3,5-triazine-2,4-diamine
CID 66586199

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen (CID 153330789) is 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen is [H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1.[H][H].
What is the InChIKey of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen?
The InChIKey is LPNMZFLSVZLTKG-OLVAKNBKSA-N. The full InChI is InChI=1S/C19H23N9O.H2/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29;/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25);1H/b15-3-,20-5+,23-12+;.
What are the key properties of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen?
1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen has a molecular weight of 395.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 153330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).