3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide

C18H16FN5O — CID 25138021

IUPAC3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(F)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H16FN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyQUHRPPOZZXVLSG-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.51
Rot. Bonds5

About 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide

3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide (PubChem CID 25138021) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
PubChem CID25138021
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(F)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C18H16FN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyQUHRPPOZZXVLSG-UHFFFAOYSA-N
XLogP3.51
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
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7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
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4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
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3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide (CID 25138021) is 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide is Cc1ccc(F)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
The InChIKey is QUHRPPOZZXVLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-11-5-6-13(19)10-15(11)23-16-7-8-21-18(24-16)22-14-4-2-3-12(9-14)17(20)25/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide?
3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 337.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-fluoro-2-methylanilino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25138021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).