N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine

C17H13ClN4 — CID 944708

IUPACN-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C17H13ClN4/c18-12-7-5-11(6-8-12)9-19-17-16-15(20-10-21-17)13-3-1-2-4-14(13)22-16/h1-8,10,22H,9H2,(H,19,20,21)
InChIKeyQZOKEHLSQPJEOT-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.38
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine

N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 944708) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID944708
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC NameN-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C17H13ClN4/c18-12-7-5-11(6-8-12)9-19-17-16-15(20-10-21-17)13-3-1-2-4-14(13)22-16/h1-8,10,22H,9H2,(H,19,20,21)
InChIKeyQZOKEHLSQPJEOT-UHFFFAOYSA-N
XLogP4.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-pentyl-5H-pyrimido[5,4-b]indol-4-amine
CID 2018302
N-(3-methylbutyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944182
N-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indol-1-amine
CID 56683447
6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
CID 163348654
4-[4-(4-chlorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771273
N-[(4-chlorophenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53032717
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
N-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 11710213
8-chloro-N-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 944862
8-chloro-N-(2-piperidin-1-ium-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 7639746
4-N-[(4-chlorophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80765162
4-N-[(4-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145582

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine (CID 944708) is N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine is Clc1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is QZOKEHLSQPJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c18-12-7-5-11(6-8-12)9-19-17-16-15(20-10-21-17)13-3-1-2-4-14(13)22-16/h1-8,10,22H,9H2,(H,19,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine?
N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 308.77 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 944708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).