N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H24ClFN4O3 — CID 160832544

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)NC(CO)c1ccc(F)c(Cl)c1)CC2O
InChIInChI=1S/C20H24ClFN4O3/c1-11(2)5-19-23-7-13-16(24-19)8-26(9-18(13)28)20(29)25-17(10-27)12-3-4-15(22)14(21)6-12/h3-4,6-7,11,17-18,27-28H,5,8-10H2,1-2H3,(H,25,29)
InChIKeySGZHLQXNEZLSFD-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.76
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 160832544) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID160832544
Molecular FormulaC20H24ClFN4O3
Molecular Weight422.89 g/mol
Exact Mass422.15
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)NC(CO)c1ccc(F)c(Cl)c1)CC2O
InChIInChI=1S/C20H24ClFN4O3/c1-11(2)5-19-23-7-13-16(24-19)8-26(9-18(13)28)20(29)25-17(10-27)12-3-4-15(22)14(21)6-12/h3-4,6-7,11,17-18,27-28H,5,8-10H2,1-2H3,(H,25,29)
InChIKeySGZHLQXNEZLSFD-UHFFFAOYSA-N
XLogP2.76
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 160832544) is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Cc1ncc2c(n1)CN(C(=O)NC(CO)c1ccc(F)c(Cl)c1)CC2O.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is SGZHLQXNEZLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-11(2)5-19-23-7-13-16(24-19)8-26(9-18(13)28)20(29)25-17(10-27)12-3-4-15(22)14(21)6-12/h3-4,6-7,11,17-18,27-28H,5,8-10H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).