N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide

C25H22FN5O — CID 15990271

IUPACN-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide
SMILESCc1cccc(Nc2ncc(NC(=O)c3cccc(F)c3)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C25H22FN5O/c1-16-6-3-10-20(12-16)28-23-22(30-24(32)18-8-5-9-19(26)14-18)15-27-25(31-23)29-21-11-4-7-17(2)13-21/h3-15H,1-2H3,(H,30,32)(H2,27,28,29,31)
InChIKeyQKFJKBRSUBYXSD-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.97
Rot. Bonds6

About N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide

N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide (PubChem CID 15990271) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide
PubChem CID15990271
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC NameN-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide
SMILESCc1cccc(Nc2ncc(NC(=O)c3cccc(F)c3)c(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C25H22FN5O/c1-16-6-3-10-20(12-16)28-23-22(30-24(32)18-8-5-9-19(26)14-18)15-27-25(31-23)29-21-11-4-7-17(2)13-21/h3-15H,1-2H3,(H,30,32)(H2,27,28,29,31)
InChIKeyQKFJKBRSUBYXSD-UHFFFAOYSA-N
XLogP5.97
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoroanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265542
N-(3,5-dimethylphenyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109266885
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
N-[3-[(3-fluorobenzoyl)amino]phenyl]-3-methylbenzamide
CID 46785922
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
2-(3-methylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109265647
N-(3-chloro-2-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265600
N-(3-bromophenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826542
N-(5-chloropyrimidin-2-yl)-3-fluorobenzamide
CID 54265719
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-(3-bromoanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265544
N-(3-bromophenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265641

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide (CID 15990271) is N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide is Cc1cccc(Nc2ncc(NC(=O)c3cccc(F)c3)c(Nc3cccc(C)c3)n2)c1.
What is the InChIKey of N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide?
The InChIKey is QKFJKBRSUBYXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-16-6-3-10-20(12-16)28-23-22(30-24(32)18-8-5-9-19(26)14-18)15-27-25(31-23)29-21-11-4-7-17(2)13-21/h3-15H,1-2H3,(H,30,32)(H2,27,28,29,31).
What are the key properties of N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide?
N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide has a molecular weight of 427.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(3-methylanilino)pyrimidin-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 15990271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).