N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

C17H21FN4O — CID 109305403

IUPACN-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCc2ccccc2F)n1
InChIInChI=1S/C17H21FN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-5-3-4-6-14(13)18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyNGVJSCDZVGCYKA-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.00
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109305403) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109305403
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCC(C)CCNc1nccc(C(=O)NCc2ccccc2F)n1
InChIInChI=1S/C17H21FN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-5-3-4-6-14(13)18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyNGVJSCDZVGCYKA-UHFFFAOYSA-N
XLogP3.00
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109306256
2-(3-methylbutylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307058
N-[2-(2-fluorophenyl)ethyl]-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109296732
N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
CID 109305399
2-(3-methylbutylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307886
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109256911
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305390
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109306057
N-butyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109296575
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112891121
N-(furan-2-ylmethyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109303470
2-[2-(2-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295360

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109305403) is N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is CC(C)CCNc1nccc(C(=O)NCc2ccccc2F)n1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is NGVJSCDZVGCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-12(2)7-9-19-17-20-10-8-15(22-17)16(23)21-11-13-5-3-4-6-14(13)18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).