N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C21H21ClFN5 — CID 25033414

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(F)c4)c3C2)nc1
InChIInChI=1S/C21H21ClFN5/c1-13-3-6-20(24-10-13)28-8-7-19-16(11-28)21(26-12-25-19)27-14(2)15-4-5-17(22)18(23)9-15/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,25,26,27)
InChIKeyCNUGQOFQIIDDCR-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.71
Rot. Bonds4

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 25033414) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID25033414
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(F)c4)c3C2)nc1
InChIInChI=1S/C21H21ClFN5/c1-13-3-6-20(24-10-13)28-8-7-19-16(11-28)21(26-12-25-19)27-14(2)15-4-5-17(22)18(23)9-15/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,25,26,27)
InChIKeyCNUGQOFQIIDDCR-UHFFFAOYSA-N
XLogP4.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 25033414) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(F)c4)c3C2)nc1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is CNUGQOFQIIDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c1-13-3-6-20(24-10-13)28-8-7-19-16(11-28)21(26-12-25-19)27-14(2)15-4-5-17(22)18(23)9-15/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,25,26,27).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 397.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 25033414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).