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

C20H24Cl2N4O2 — CID 147434864

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)7-19-23-9-14-5-6-26(10-17(14)24-19)20(28)25-18(11-27)13-3-4-15(21)16(22)8-13/h3-4,8-9,12,18,27H,5-7,10-11H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyDVBFYDHJIAWXMS-GOSISDBHSA-N
MW423.34 g/mol
LogP3.78
Rot. Bonds5

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

N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 147434864) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID147434864
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C20H24Cl2N4O2/c1-12(2)7-19-23-9-14-5-6-26(10-17(14)24-19)20(28)25-18(11-27)13-3-4-15(21)16(22)8-13/h3-4,8-9,12,18,27H,5-7,10-11H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyDVBFYDHJIAWXMS-GOSISDBHSA-N
XLogP3.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 147434864) is N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Cc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is DVBFYDHJIAWXMS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-12(2)7-19-23-9-14-5-6-26(10-17(14)24-19)20(28)25-18(11-27)13-3-4-15(21)16(22)8-13/h3-4,8-9,12,18,27H,5-7,10-11H2,1-2H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 423.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 147434864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).