N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C21H29ClN6O — CID 72680176

IUPACN-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNCCC(NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN6O/c1-14(2)25-20-24-12-16-9-11-28(13-19(16)26-20)21(29)27-18(8-10-23-3)15-4-6-17(22)7-5-15/h4-7,12,14,18,23H,8-11,13H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyVDMIHWKCFSUGAR-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.37
Rot. Bonds7

About N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 72680176) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID72680176
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC NameN-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNCCC(NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN6O/c1-14(2)25-20-24-12-16-9-11-28(13-19(16)26-20)21(29)27-18(8-10-23-3)15-4-6-17(22)7-5-15/h4-7,12,14,18,23H,8-11,13H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyVDMIHWKCFSUGAR-UHFFFAOYSA-N
XLogP3.37
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 72680176) is N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CNCCC(NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VDMIHWKCFSUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c1-14(2)25-20-24-12-16-9-11-28(13-19(16)26-20)21(29)27-18(8-10-23-3)15-4-6-17(22)7-5-15/h4-7,12,14,18,23H,8-11,13H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 416.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72680176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).