6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline

C38H31Cl3N8 — CID 158613377

IUPAC6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline
SMILESClc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3ccc4ccccc43)c2)ncn1.Nc1cccc(Cn2ccc3ccccc32)c1
InChIInChI=1S/C19H15ClN4.C15H14N2.C4H2Cl2N2/c20-18-11-19(22-13-21-18)23-16-6-3-4-14(10-16)12-24-9-8-15-5-1-2-7-17(15)24;16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;5-3-1-4(6)8-2-7-3/h1-11,13H,12H2,(H,21,22,23);1-10H,11,16H2;1-2H
InChIKeyHXCKXEMETFUANZ-UHFFFAOYSA-N
MW706.08 g/mol
LogP9.93
Rot. Bonds6

About 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline

6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline (PubChem CID 158613377) has the molecular formula C38H31Cl3N8 and a molecular weight of 706.08 g/mol. Its IUPAC name is 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline.

Molecular Properties

Compound Name6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline
PubChem CID158613377
Molecular FormulaC38H31Cl3N8
Molecular Weight706.08 g/mol
Exact Mass704.17
IUPAC Name6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline
SMILESClc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3ccc4ccccc43)c2)ncn1.Nc1cccc(Cn2ccc3ccccc32)c1
InChIInChI=1S/C19H15ClN4.C15H14N2.C4H2Cl2N2/c20-18-11-19(22-13-21-18)23-16-6-3-4-14(10-16)12-24-9-8-15-5-1-2-7-17(15)24;16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;5-3-1-4(6)8-2-7-3/h1-11,13H,12H2,(H,21,22,23);1-10H,11,16H2;1-2H
InChIKeyHXCKXEMETFUANZ-UHFFFAOYSA-N
XLogP9.93
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.08
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine
CID 44279279
7-(4-chlorobenzyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44534057
N2-(1-methyl-1H-indol-5-yl)-N4-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 10000911
7-(pyridin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11152013
N-(2-ethylphenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11209256
5-chloro-3-[2-(5-chloro-1H-indol-3-yl)pyrimidin-5-yl]-1H-indole
CID 54579407
2-[3-(4-Amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine
CID 56954508
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine
CID 56954616
4-(6-Chloroindol-1-yl)pyrimidin-2-amine
CID 68388404
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 71737249
4-N-butyl-5-(3-indol-1-ylpropyl)-6-methylpyrimidine-2,4-diamine
CID 135271030
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyrimidin-2-amine
CID 146257114

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline?
The IUPAC name of 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline (CID 158613377) is 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline.
What is the SMILES notation for 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline?
The canonical SMILES for 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline is Clc1cc(Cl)ncn1.Clc1cc(Nc2cccc(Cn3ccc4ccccc43)c2)ncn1.Nc1cccc(Cn2ccc3ccccc32)c1.
What is the InChIKey of 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline?
The InChIKey is HXCKXEMETFUANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4.C15H14N2.C4H2Cl2N2/c20-18-11-19(22-13-21-18)23-16-6-3-4-14(10-16)12-24-9-8-15-5-1-2-7-17(15)24;16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17;5-3-1-4(6)8-2-7-3/h1-11,13H,12H2,(H,21,22,23);1-10H,11,16H2;1-2H.
What are the key properties of 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline?
6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline has a molecular weight of 706.08 g/mol, XLogP of 9.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(indol-1-ylmethyl)phenyl]pyrimidin-4-amine;4,6-dichloropyrimidine;3-(indol-1-ylmethyl)aniline is sourced from PubChem (CID 158613377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).