3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol

C18H23ClN4O — CID 56888147

IUPAC3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol
SMILESCc1nc2c(c(NC(CO)Cc3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C18H23ClN4O/c1-12-21-17-7-9-20-8-6-16(17)18(22-12)23-15(11-24)10-13-2-4-14(19)5-3-13/h2-5,15,20,24H,6-11H2,1H3,(H,21,22,23)
InChIKeyWXYKLPNPTFIHMO-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.14
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol

3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol (PubChem CID 56888147) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol
PubChem CID56888147
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol
SMILESCc1nc2c(c(NC(CO)Cc3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C18H23ClN4O/c1-12-21-17-7-9-20-8-6-16(17)18(22-12)23-15(11-24)10-13-2-4-14(19)5-3-13/h2-5,15,20,24H,6-11H2,1H3,(H,21,22,23)
InChIKeyWXYKLPNPTFIHMO-UHFFFAOYSA-N
XLogP2.14
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol (CID 56888147) is 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol is Cc1nc2c(c(NC(CO)Cc3ccc(Cl)cc3)n1)CCNCC2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol?
The InChIKey is WXYKLPNPTFIHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-12-21-17-7-9-20-8-6-16(17)18(22-12)23-15(11-24)10-13-2-4-14(19)5-3-13/h2-5,15,20,24H,6-11H2,1H3,(H,21,22,23).
What are the key properties of 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol?
3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol has a molecular weight of 346.86 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 56888147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).