5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile

C18H13N9O2 — CID 108779253

IUPAC5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2ncc(C#N)c2Nc2ncnc(N)c2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C18H13N9O2/c1-10-6-14(24-13-5-3-2-4-12(10)13)26-18(11(7-19)8-23-26)25-17-15(27(28)29)16(20)21-9-22-17/h2-6,8-9H,1H3,(H3,20,21,22,25)
InChIKeyDHDQWOYTEIXHDU-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.62
Rot. Bonds4

About 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108779253) has the molecular formula C18H13N9O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
PubChem CID108779253
Molecular FormulaC18H13N9O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2ncc(C#N)c2Nc2ncnc(N)c2[N+](=O)[O-])nc2ccccc12
InChIInChI=1S/C18H13N9O2/c1-10-6-14(24-13-5-3-2-4-12(10)13)26-18(11(7-19)8-23-26)25-17-15(27(28)29)16(20)21-9-22-17/h2-6,8-9H,1H3,(H3,20,21,22,25)
InChIKeyDHDQWOYTEIXHDU-UHFFFAOYSA-N
XLogP2.62
TPSA161.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108778836
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779323
1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108779237
5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779236
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
CID 108784037
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
2-(4-bromophenyl)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747436
1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
CID 108779201
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108769497
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-naphthalen-2-yloxybutanamide
CID 108769540
3-(2-chlorophenoxy)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108802409

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108779253) is 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile is Cc1cc(-n2ncc(C#N)c2Nc2ncnc(N)c2[N+](=O)[O-])nc2ccccc12.
What is the InChIKey of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
The InChIKey is DHDQWOYTEIXHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N9O2/c1-10-6-14(24-13-5-3-2-4-12(10)13)26-18(11(7-19)8-23-26)25-17-15(27(28)29)16(20)21-9-22-17/h2-6,8-9H,1H3,(H3,20,21,22,25).
What are the key properties of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile?
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 387.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108779253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).