1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one

C17H17ClF3N5O — CID 25145602

IUPAC1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one
SMILESCCC(C)Nc1nc(N2CCC(=O)N2)nc(Cl)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H17ClF3N5O/c1-3-8(2)22-16-14(13-10(20)6-9(19)7-11(13)21)15(18)23-17(24-16)26-5-4-12(27)25-26/h6-8H,3-5H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeySZKZAZWUMHYQDS-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one

1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one (PubChem CID 25145602) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one.

Molecular Properties

Compound Name1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one
PubChem CID25145602
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one
SMILESCCC(C)Nc1nc(N2CCC(=O)N2)nc(Cl)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H17ClF3N5O/c1-3-8(2)22-16-14(13-10(20)6-9(19)7-11(13)21)15(18)23-17(24-16)26-5-4-12(27)25-26/h6-8H,3-5H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeySZKZAZWUMHYQDS-UHFFFAOYSA-N
XLogP3.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile
CID 86612849
6-chloro-2-hydrazinyl-5-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 73002031
N-butan-2-yl-6-chloro-7-[2,6-difluoro-4-(4-fluorophenyl)phenyl]pyrido[2,3-b]pyrazin-8-amine
CID 59868634
6-chloro-2-imidazol-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11774169
6-chloro-2-pyridin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11293409
6-chloro-2-pyrazin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11281927
6-chloro-2-N-(propan-2-ylideneamino)-5-(2,4,6-trifluorophenyl)-4-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-2,4-diamine
CID 86606161
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11329598
6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 59833601
7-chloro-6-(2,4,6-trifluorophenyl)-N-(1-trimethylsilylethyl)imidazo[1,2-a]pyrimidin-5-amine
CID 11350065
N-butan-2-yl-3,5-difluoroaniline
CID 43196032
7-chloro-N-propan-2-yl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
CID 87887705

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one?
The IUPAC name of 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one (CID 25145602) is 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one.
What is the SMILES notation for 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one?
The canonical SMILES for 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one is CCC(C)Nc1nc(N2CCC(=O)N2)nc(Cl)c1-c1c(F)cc(F)cc1F.
What is the InChIKey of 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one?
The InChIKey is SZKZAZWUMHYQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-3-8(2)22-16-14(13-10(20)6-9(19)7-11(13)21)15(18)23-17(24-16)26-5-4-12(27)25-26/h6-8H,3-5H2,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one?
1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one has a molecular weight of 399.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butan-2-ylamino)-6-chloro-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]pyrazolidin-3-one is sourced from PubChem (CID 25145602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).