N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide

C17H21FN4O — CID 93140853

IUPACN-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cnc(-c2ccc(F)cc2)nc1N(C)C
InChIInChI=1S/C17H21FN4O/c1-5-11(2)20-17(23)14-10-19-15(21-16(14)22(3)4)12-6-8-13(18)9-7-12/h6-11H,5H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyQIGIXNQYJAYJOE-NSHDSACASA-N
MW316.38 g/mol
LogP2.88
Rot. Bonds5

About N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide

N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 93140853) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID93140853
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cnc(-c2ccc(F)cc2)nc1N(C)C
InChIInChI=1S/C17H21FN4O/c1-5-11(2)20-17(23)14-10-19-15(21-16(14)22(3)4)12-6-8-13(18)9-7-12/h6-11H,5H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyQIGIXNQYJAYJOE-NSHDSACASA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide (CID 93140853) is N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide is CC[C@H](C)NC(=O)c1cnc(-c2ccc(F)cc2)nc1N(C)C.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is QIGIXNQYJAYJOE-NSHDSACASA-N. The full InChI is InChI=1S/C17H21FN4O/c1-5-11(2)20-17(23)14-10-19-15(21-16(14)22(3)4)12-6-8-13(18)9-7-12/h6-11H,5H2,1-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide?
N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 93140853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).