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

C25H36Cl3N5 — CID 89350307

IUPAC[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride
SMILESCc1nc(C(N)C2CC2)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cl.Cl
InChIInChI=1S/C25H34ClN5.2ClH/c1-16-21-14-31(12-9-22(21)30-24(29-16)23(28)17-5-6-17)20-7-10-25(15-27,11-8-20)18-3-2-4-19(26)13-18;;/h2-4,13,17,20,23H,5-12,14-15,27-28H2,1H3;2*1H
InChIKeyIJUATYVDXGJSEQ-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.89
Rot. Bonds5

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

[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride (PubChem CID 89350307) has the molecular formula C25H36Cl3N5 and a molecular weight of 512.96 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-yl]-cyclopropylmethanamine;dihydrochloride.

Molecular Properties

Compound Name[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride
PubChem CID89350307
Molecular FormulaC25H36Cl3N5
Molecular Weight512.96 g/mol
Exact Mass511.20
IUPAC Name[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride
SMILESCc1nc(C(N)C2CC2)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cl.Cl
InChIInChI=1S/C25H34ClN5.2ClH/c1-16-21-14-31(12-9-22(21)30-24(29-16)23(28)17-5-6-17)20-7-10-25(15-27,11-8-20)18-3-2-4-19(26)13-18;;/h2-4,13,17,20,23H,5-12,14-15,27-28H2,1H3;2*1H
InChIKeyIJUATYVDXGJSEQ-UHFFFAOYSA-N
XLogP4.89
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride with MolForge

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Related Compounds

6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 70295852
[1-(3-chlorophenyl)-4-(4-cyclopropyl-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)cyclohexyl]methanamine
CID 25168758
3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 71184591
4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-amine
CID 69039976
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
CID 70297048
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
CID 71184314
[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 71201876
3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-1,3-oxazolidin-2-one;hydrochloride
CID 71184368
[1-(3-chlorophenyl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]cyclohexyl]methanamine
CID 158623408
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-butylimidazolidin-2-one
CID 71184611
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621

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-yl]-cyclopropylmethanamine;dihydrochloride?
The IUPAC name of [6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride (CID 89350307) is [6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride.
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-yl]-cyclopropylmethanamine;dihydrochloride?
The canonical SMILES for [6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride is Cc1nc(C(N)C2CC2)nc2c1CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cl.Cl.
What is the InChIKey of [6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride?
The InChIKey is IJUATYVDXGJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5.2ClH/c1-16-21-14-31(12-9-22(21)30-24(29-16)23(28)17-5-6-17)20-7-10-25(15-27,11-8-20)18-3-2-4-19(26)13-18;;/h2-4,13,17,20,23H,5-12,14-15,27-28H2,1H3;2*1H.
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-yl]-cyclopropylmethanamine;dihydrochloride?
[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-cyclopropylmethanamine;dihydrochloride has a molecular weight of 512.96 g/mol, XLogP of 4.89, 5 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-yl]-cyclopropylmethanamine;dihydrochloride is sourced from PubChem (CID 89350307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).