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

C17H16FN5O — CID 6539313

IUPAC4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(N)=O)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN5O/c1-9-14(10(2)21-15(9)16(19)24)13-7-8-20-17(23-13)22-12-5-3-11(18)4-6-12/h3-8,21H,1-2H3,(H2,19,24)(H,20,22,23)
InChIKeyPWSJKYIMMLRSKB-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.07
Rot. Bonds4

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

4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 6539313) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID6539313
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(N)=O)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H16FN5O/c1-9-14(10(2)21-15(9)16(19)24)13-7-8-20-17(23-13)22-12-5-3-11(18)4-6-12/h3-8,21H,1-2H3,(H2,19,24)(H,20,22,23)
InChIKeyPWSJKYIMMLRSKB-UHFFFAOYSA-N
XLogP3.07
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 6539313) is 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(N)=O)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-carboxamide?
The InChIKey is PWSJKYIMMLRSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-9-14(10(2)21-15(9)16(19)24)13-7-8-20-17(23-13)22-12-5-3-11(18)4-6-12/h3-8,21H,1-2H3,(H2,19,24)(H,20,22,23).
What are the key properties of 4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-[2-(4-fluoroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 6539313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).