4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium

C16H17ClN3+ — CID 124603731

IUPAC4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium
SMILESCC(C)Cc1nc(Cl)c2[nH]c(-c3ccccc3)cc2[nH+]1
InChIInChI=1S/C16H16ClN3/c1-10(2)8-14-18-13-9-12(11-6-4-3-5-7-11)19-15(13)16(17)20-14/h3-7,9-10,19H,8H2,1-2H3/p+1
InChIKeyLTXUWCOGPBNODT-UHFFFAOYSA-O
MW286.79 g/mol
LogP3.90
Rot. Bonds3

About 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium

4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium (PubChem CID 124603731) has the molecular formula C16H17ClN3+ and a molecular weight of 286.79 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium.

Molecular Properties

Compound Name4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium
PubChem CID124603731
Molecular FormulaC16H17ClN3+
Molecular Weight286.79 g/mol
Exact Mass286.11
IUPAC Name4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium
SMILESCC(C)Cc1nc(Cl)c2[nH]c(-c3ccccc3)cc2[nH+]1
InChIInChI=1S/C16H16ClN3/c1-10(2)8-14-18-13-9-12(11-6-4-3-5-7-11)19-15(13)16(17)20-14/h3-7,9-10,19H,8H2,1-2H3/p+1
InChIKeyLTXUWCOGPBNODT-UHFFFAOYSA-O
XLogP3.90
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
CID 124603534
3-(2,3-dimethylbut-2-enyl)-2,5-diphenyl-1H-pyrrole
CID 13223952
2-methyl-N,6-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-3-ium-4-amine
CID 123597647
4,9-diphenyl-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
CID 164666039
6,7-dimethyl-2-(2-methylpropyl)-3-phenylquinoxaline
CID 141430614
2-[(5-chloro-2-phenyl-1H-indol-7-yl)amino]butanoic acid
CID 68635702
4-methyl-2-(2-methylpropyl)-6-phenylpyrimidine
CID 70659256
1-(5-phenyl-1H-imidazol-2-yl)propan-2-amine
CID 60840875
2-(chloromethyl)-5-phenyl-1H-imidazole;hydrochloride
CID 139644021
5-bromo-8-chloro-2-phenyl-1H-quinolin-4-one
CID 62909253
2-phenyl-5-[4-(5-phenyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 129072505
2-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 72698299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium?
The IUPAC name of 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium (CID 124603731) is 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium.
What is the SMILES notation for 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium?
The canonical SMILES for 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium is CC(C)Cc1nc(Cl)c2[nH]c(-c3ccccc3)cc2[nH+]1.
What is the InChIKey of 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium?
The InChIKey is LTXUWCOGPBNODT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN3/c1-10(2)8-14-18-13-9-12(11-6-4-3-5-7-11)19-15(13)16(17)20-14/h3-7,9-10,19H,8H2,1-2H3/p+1.
What are the key properties of 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium?
4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium has a molecular weight of 286.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpropyl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-1-ium is sourced from PubChem (CID 124603731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).