4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile

C20H16F3N7O2 — CID 118545144

IUPAC4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(ncnc3NC3=NC=C([N+](=O)[O-])CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)16-7-13(2-1-12(16)8-24)29-6-5-15-17(10-29)26-11-27-19(15)28-18-4-3-14(9-25-18)30(31)32/h1-2,7,9,11H,3-6,10H2,(H,25,26,27,28)
InChIKeyMNRXKYVTCBKMPT-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.65
Rot. Bonds3

About 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118545144) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118545144
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(ncnc3NC3=NC=C([N+](=O)[O-])CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N7O2/c21-20(22,23)16-7-13(2-1-12(16)8-24)29-6-5-15-17(10-29)26-11-27-19(15)28-18-4-3-14(9-25-18)30(31)32/h1-2,7,9,11H,3-6,10H2,(H,25,26,27,28)
InChIKeyMNRXKYVTCBKMPT-UHFFFAOYSA-N
XLogP3.65
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

methyl 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118545119
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 118545178
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]acetic acid
CID 118545087
2-[6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 118545147
2-bromo-4-[4-[[5-(2-hydroxypropan-2-yl)-4-methyl-3,4-dihydropyridin-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
CID 126747668
2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 140734922
2-(fluoromethyl)-4-[4-(1,2,4-thiadiazol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
CID 122500489
2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
CID 122500469
2-amino-6-[4-cyano-3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331101
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide
CID 122483704
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile (CID 118545144) is 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(ncnc3NC3=NC=C([N+](=O)[O-])CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MNRXKYVTCBKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c21-20(22,23)16-7-13(2-1-12(16)8-24)29-6-5-15-17(10-29)26-11-27-19(15)28-18-4-3-14(9-25-18)30(31)32/h1-2,7,9,11H,3-6,10H2,(H,25,26,27,28).
What are the key properties of 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 443.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-nitro-3,4-dihydropyridin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118545144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).