5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine

C16H17BrClFN4 — CID 133431261

IUPAC5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyRQRHBVRJFAFSGN-UHFFFAOYSA-N
MW399.70 g/mol
LogP4.14
Rot. Bonds4

About 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine (PubChem CID 133431261) has the molecular formula C16H17BrClFN4 and a molecular weight of 399.70 g/mol. Its IUPAC name is 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
PubChem CID133431261
Molecular FormulaC16H17BrClFN4
Molecular Weight399.70 g/mol
Exact Mass398.03
IUPAC Name5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
SMILESCN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22)
InChIKeyRQRHBVRJFAFSGN-UHFFFAOYSA-N
XLogP4.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
N-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 124776926
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-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431188
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133431275
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133431257
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
7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137272346
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine (CID 133431261) is 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine is CN1CCC(CNc2ncc(Br)cn2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is RQRHBVRJFAFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN4/c1-23-5-4-11(7-20-16-21-8-12(17)9-22-16)15(23)10-2-3-13(18)14(19)6-10/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,20,21,22).
What are the key properties of 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 399.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 133431261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).