(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal

C17H21N7O — CID 178092685

IUPAC(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal
SMILES[H]/N=C(\C1=CCN(/C(C=O)=C\N=C)C=C1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H21N7O/c1-11(2)23-17-14(16(19)21-10-22-17)15(18)12-4-6-24(7-5-12)13(9-25)8-20-3/h4-6,8-11,18H,3,7H2,1-2H3,(H3,19,21,22,23)/b13-8-,18-15+
InChIKeyZJMXCYZMXXHQNV-XUGXDJALSA-N
MW339.40 g/mol
LogP1.74
Rot. Bonds7

About (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal

(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal (PubChem CID 178092685) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal
PubChem CID178092685
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal
SMILES[H]/N=C(\C1=CCN(/C(C=O)=C\N=C)C=C1)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H21N7O/c1-11(2)23-17-14(16(19)21-10-22-17)15(18)12-4-6-24(7-5-12)13(9-25)8-20-3/h4-6,8-11,18H,3,7H2,1-2H3,(H3,19,21,22,23)/b13-8-,18-15+
InChIKeyZJMXCYZMXXHQNV-XUGXDJALSA-N
XLogP1.74
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
CID 178092655
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
CID 155199618
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
CID 138706188
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
(3-chlorophenyl) 4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidate
CID 130433589
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-amino-6-[(1-methylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl bromide
CID 146520719
N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 163686656

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal?
The IUPAC name of (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal (CID 178092685) is (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal.
What is the SMILES notation for (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal?
The canonical SMILES for (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal is [H]/N=C(\C1=CCN(/C(C=O)=C\N=C)C=C1)c1c(N)ncnc1NC(C)C.
What is the InChIKey of (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal?
The InChIKey is ZJMXCYZMXXHQNV-XUGXDJALSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11(2)23-17-14(16(19)21-10-22-17)15(18)12-4-6-24(7-5-12)13(9-25)8-20-3/h4-6,8-11,18H,3,7H2,1-2H3,(H3,19,21,22,23)/b13-8-,18-15+.
What are the key properties of (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal?
(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal has a molecular weight of 339.40 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal is sourced from PubChem (CID 178092685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).