4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile

C18H16FN5 — CID 6539311

IUPAC4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F
InChIInChI=1S/C18H16FN5/c1-10-8-13(4-5-14(10)19)23-18-21-7-6-15(24-18)17-11(2)16(9-20)22-12(17)3/h4-8,22H,1-3H3,(H,21,23,24)
InChIKeyREMZNTHJUDSMFB-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.15
Rot. Bonds3

About 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile

4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 6539311) has the molecular formula C18H16FN5 and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID6539311
Molecular FormulaC18H16FN5
Molecular Weight321.36 g/mol
Exact Mass321.14
IUPAC Name4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F
InChIInChI=1S/C18H16FN5/c1-10-8-13(4-5-14(10)19)23-18-21-7-6-15(24-18)17-11(2)16(9-20)22-12(17)3/h4-8,22H,1-3H3,(H,21,23,24)
InChIKeyREMZNTHJUDSMFB-UHFFFAOYSA-N
XLogP4.15
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
Arpromidine
CID 65895
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
4-(2,4-dimethyl-1H-pyrrol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 6539305
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8b
CID 6539306
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8c
CID 6539307
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8h
CID 6539312
4-(2,4-dimethyl-5-nitro-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539314
4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539315
4-(5-bromo-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539316
4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
CID 11098241
3-(4-Pyridin-2-yl-imidazol-1-yl)-benzonitrile
CID 11242036

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (CID 6539311) is 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is Cc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F.
What is the InChIKey of 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is REMZNTHJUDSMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5/c1-10-8-13(4-5-14(10)19)23-18-21-7-6-15(24-18)17-11(2)16(9-20)22-12(17)3/h4-8,22H,1-3H3,(H,21,23,24).
What are the key properties of 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-3-methylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).