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

C17H14FN5 — CID 6539312

IUPAC4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN5/c1-10-15(9-19)21-11(2)16(10)14-7-8-20-17(23-14)22-13-5-3-12(18)4-6-13/h3-8,21H,1-2H3,(H,20,22,23)
InChIKeyKGJPVADNXHHEQY-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.84
Rot. Bonds3

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

4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 6539312) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID6539312
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H14FN5/c1-10-15(9-19)21-11(2)16(10)14-7-8-20-17(23-14)22-13-5-3-12(18)4-6-13/h3-8,21H,1-2H3,(H,20,22,23)
InChIKeyKGJPVADNXHHEQY-UHFFFAOYSA-N
XLogP3.84
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
FR-79620
CID 10421577
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. 8g
CID 6539311
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile (CID 6539312) is 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is KGJPVADNXHHEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5/c1-10-15(9-19)21-11(2)16(10)14-7-8-20-17(23-14)22-13-5-3-12(18)4-6-13/h3-8,21H,1-2H3,(H,20,22,23).
What are the key properties of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile?
4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 307.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 6539312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).