6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C21H28ClN5 — CID 70295852

IUPAC6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2
InChIInChI=1S/C21H28ClN5/c1-14-18-12-27(10-7-19(18)26-20(24)25-14)17-5-8-21(13-23,9-6-17)15-3-2-4-16(22)11-15/h2-4,11,17H,5-10,12-13,23H2,1H3,(H2,24,25,26)
InChIKeyFYNQIBYRVVOJMT-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.22
Rot. Bonds3

About 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 70295852) has the molecular formula C21H28ClN5 and a molecular weight of 385.94 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID70295852
Molecular FormulaC21H28ClN5
Molecular Weight385.94 g/mol
Exact Mass385.20
IUPAC Name6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2
InChIInChI=1S/C21H28ClN5/c1-14-18-12-27(10-7-19(18)26-20(24)25-14)17-5-8-21(13-23,9-6-17)15-3-2-4-16(22)11-15/h2-4,11,17H,5-10,12-13,23H2,1H3,(H2,24,25,26)
InChIKeyFYNQIBYRVVOJMT-UHFFFAOYSA-N
XLogP3.22
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 70295852) is 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Cc1nc(N)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.
What is the InChIKey of 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is FYNQIBYRVVOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5/c1-14-18-12-27(10-7-19(18)26-20(24)25-14)17-5-8-21(13-23,9-6-17)15-3-2-4-16(22)11-15/h2-4,11,17H,5-10,12-13,23H2,1H3,(H2,24,25,26).
What are the key properties of 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 385.94 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 70295852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).