7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine

C21H19ClN4 — CID 140970075

IUPAC7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c(C)n(Cc2ccccc2)c2nc(Nc3cccc(Cl)c3)ncc12
InChIInChI=1S/C21H19ClN4/c1-14-15(2)26(13-16-7-4-3-5-8-16)20-19(14)12-23-21(25-20)24-18-10-6-9-17(22)11-18/h3-12H,13H2,1-2H3,(H,23,24,25)
InChIKeyMCZAGZNRBGIWHR-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.49
Rot. Bonds4

About 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine

7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 140970075) has the molecular formula C21H19ClN4 and a molecular weight of 362.86 g/mol. Its IUPAC name is 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID140970075
Molecular FormulaC21H19ClN4
Molecular Weight362.86 g/mol
Exact Mass362.13
IUPAC Name7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c(C)n(Cc2ccccc2)c2nc(Nc3cccc(Cl)c3)ncc12
InChIInChI=1S/C21H19ClN4/c1-14-15(2)26(13-16-7-4-3-5-8-16)20-19(14)12-23-21(25-20)24-18-10-6-9-17(22)11-18/h3-12H,13H2,1-2H3,(H,23,24,25)
InChIKeyMCZAGZNRBGIWHR-UHFFFAOYSA-N
XLogP5.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960854
N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 16627255
7-benzyl-1-[(3-chlorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67141919
2-anilino-8-[(3-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18374901
6-[(3-chlorophenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46346006
2-(3-chloroanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259442
9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 10834181
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
1-[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 59825980
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
5-chloro-6-methyl-N-phenylquinazolin-2-amine
CID 70864218

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine (CID 140970075) is 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1c(C)n(Cc2ccccc2)c2nc(Nc3cccc(Cl)c3)ncc12.
What is the InChIKey of 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MCZAGZNRBGIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4/c1-14-15(2)26(13-16-7-4-3-5-8-16)20-19(14)12-23-21(25-20)24-18-10-6-9-17(22)11-18/h3-12H,13H2,1-2H3,(H,23,24,25).
What are the key properties of 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine?
7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 362.86 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 140970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).