N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C18H21ClFN5O — CID 90645263

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C18H21ClFN5O/c1-11(2)23-17-21-9-13-5-6-25(10-16(13)24-17)18(26)22-8-12-3-4-14(19)15(20)7-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeySHKZBHDIBIPLRQ-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.36
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645263) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645263
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C18H21ClFN5O/c1-11(2)23-17-21-9-13-5-6-25(10-16(13)24-17)18(26)22-8-12-3-4-14(19)15(20)7-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeySHKZBHDIBIPLRQ-UHFFFAOYSA-N
XLogP3.36
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645263) is N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is SHKZBHDIBIPLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-11(2)23-17-21-9-13-5-6-25(10-16(13)24-17)18(26)22-8-12-3-4-14(19)15(20)7-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).