4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C19H21ClFN5O2 — CID 133431275

IUPAC4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN1CCC(CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN5O2/c1-24-7-6-12(16(24)11-4-5-14(20)15(21)8-11)10-23-17-13(9-22)18(27)26(3)19(28)25(17)2/h4-5,8,12,16,23H,6-7,10H2,1-3H3
InChIKeyKASQZWLMWOWHJY-UHFFFAOYSA-N
MW405.86 g/mol
LogP1.85
Rot. Bonds4

About 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133431275) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133431275
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN1CCC(CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFN5O2/c1-24-7-6-12(16(24)11-4-5-14(20)15(21)8-11)10-23-17-13(9-22)18(27)26(3)19(28)25(17)2/h4-5,8,12,16,23H,6-7,10H2,1-3H3
InChIKeyKASQZWLMWOWHJY-UHFFFAOYSA-N
XLogP1.85
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
CID 133431271
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 133431261
1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 98854487
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-[(2-hydroxycyclopentyl)methyl]urea
CID 154834983
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 146084811
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
N-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 124776926
[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431188
7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137272346

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133431275) is 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CN1CCC(CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is KASQZWLMWOWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-24-7-6-12(16(24)11-4-5-14(20)15(21)8-11)10-23-17-13(9-22)18(27)26(3)19(28)25(17)2/h4-5,8,12,16,23H,6-7,10H2,1-3H3.
What are the key properties of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 405.86 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133431275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).