[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C16H16F2N4O — CID 109321909

IUPAC[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H16F2N4O/c1-10-8-14(15(23)22-6-2-3-7-22)21-16(19-10)20-11-4-5-12(17)13(18)9-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20,21)
InChIKeyLNSCHZZBQQGRIW-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.04
Rot. Bonds3

About [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109321909) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID109321909
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)nc(Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H16F2N4O/c1-10-8-14(15(23)22-6-2-3-7-22)21-16(19-10)20-11-4-5-12(17)13(18)9-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20,21)
InChIKeyLNSCHZZBQQGRIW-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
[2-[4-(dimethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321866
azepan-1-yl-[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334510
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229
[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321867
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334050
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
[2-(2,6-dichloroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321897
1-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 109326746

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 109321909) is [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)nc(Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LNSCHZZBQQGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c1-10-8-14(15(23)22-6-2-3-7-22)21-16(19-10)20-11-4-5-12(17)13(18)9-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20,21).
What are the key properties of [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 318.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109321909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).