N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide

C21H19FN4O — CID 133297956

IUPACN-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1cccc(CNc2ccnc(C3CC3)n2)c1)c1cccc(F)c1
InChIInChI=1S/C21H19FN4O/c22-17-5-2-4-16(12-17)21(27)25-18-6-1-3-14(11-18)13-24-19-9-10-23-20(26-19)15-7-8-15/h1-6,9-12,15H,7-8,13H2,(H,25,27)(H,23,24,26)
InChIKeyPRFWVYZCBRNDJF-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.36
Rot. Bonds6

About N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 133297956) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID133297956
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC NameN-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1cccc(CNc2ccnc(C3CC3)n2)c1)c1cccc(F)c1
InChIInChI=1S/C21H19FN4O/c22-17-5-2-4-16(12-17)21(27)25-18-6-1-3-14(11-18)13-24-19-9-10-23-20(26-19)15-7-8-15/h1-6,9-12,15H,7-8,13H2,(H,25,27)(H,23,24,26)
InChIKeyPRFWVYZCBRNDJF-UHFFFAOYSA-N
XLogP4.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
CID 106910873
3-fluoro-N-[3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]benzamide
CID 133319767
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
3-fluoro-N-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]benzamide
CID 113012780
3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide
CID 78901220
3-amino-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119741762
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-3-fluorobenzamide
CID 133297960
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55894701
N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-3-fluorobenzamide
CID 113012280
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide (CID 133297956) is N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide is O=C(Nc1cccc(CNc2ccnc(C3CC3)n2)c1)c1cccc(F)c1.
What is the InChIKey of N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is PRFWVYZCBRNDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-17-5-2-4-16(12-17)21(27)25-18-6-1-3-14(11-18)13-24-19-9-10-23-20(26-19)15-7-8-15/h1-6,9-12,15H,7-8,13H2,(H,25,27)(H,23,24,26).
What are the key properties of N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 362.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 133297956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).