5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane

C31H36Cl3N7 — CID 157390400

IUPAC5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane
SMILESC.Clc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.Nc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C15H15Cl2N3.C15H17ClN4.CH4/c2*16-13-12(10-11-6-2-1-3-7-11)14(19-15(17)18-13)20-8-4-5-9-20;/h1-3,6-7H,4-5,8-10H2;1-3,6-7H,4-5,8-10H2,(H2,17,18,19);1H4
InChIKeyBLXZJDWSFHNEAP-UHFFFAOYSA-N
MW613.04 g/mol
LogP7.51
Rot. Bonds6

About 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane

5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane (PubChem CID 157390400) has the molecular formula C31H36Cl3N7 and a molecular weight of 613.04 g/mol. Its IUPAC name is 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane.

Molecular Properties

Compound Name5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane
PubChem CID157390400
Molecular FormulaC31H36Cl3N7
Molecular Weight613.04 g/mol
Exact Mass611.21
IUPAC Name5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane
SMILESC.Clc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.Nc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1
InChIInChI=1S/C15H15Cl2N3.C15H17ClN4.CH4/c2*16-13-12(10-11-6-2-1-3-7-11)14(19-15(17)18-13)20-8-4-5-9-20;/h1-3,6-7H,4-5,8-10H2;1-3,6-7H,4-5,8-10H2,(H2,17,18,19);1H4
InChIKeyBLXZJDWSFHNEAP-UHFFFAOYSA-N
XLogP7.51
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
CID 58922965
5-benzyl-6-chloropyrimidine-2,4-diamine
CID 45071766
5-benzyl-4-chloro-2-prop-2-enylsulfanyl-6-pyrrolidin-1-ylpyrimidine
CID 57454234
(E)-1-(5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-N-ethoxyethanimine
CID 58922972
2-azido-4-chloro-5-[(3-chlorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine
CID 91067470
4-pyrrolidin-1-ylquinazolin-2-amine
CID 57342786
4-(azepan-1-yl)quinazolin-2-amine
CID 80764088
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
4-chloro-5-[(3-fluorophenyl)methyl]-6-pyrrolidin-1-ylpyrimidine
CID 57444194
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
N-benzyl-4-chloro-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869660

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane?
The IUPAC name of 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane (CID 157390400) is 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane.
What is the SMILES notation for 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane?
The canonical SMILES for 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane is C.Clc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.Nc1nc(Cl)c(Cc2ccccc2)c(N2CCCC2)n1.
What is the InChIKey of 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane?
The InChIKey is BLXZJDWSFHNEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3.C15H17ClN4.CH4/c2*16-13-12(10-11-6-2-1-3-7-11)14(19-15(17)18-13)20-8-4-5-9-20;/h1-3,6-7H,4-5,8-10H2;1-3,6-7H,4-5,8-10H2,(H2,17,18,19);1H4.
What are the key properties of 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane?
5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane has a molecular weight of 613.04 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-chloro-6-pyrrolidin-1-ylpyrimidin-2-amine;5-benzyl-2,4-dichloro-6-pyrrolidin-1-ylpyrimidine;methane is sourced from PubChem (CID 157390400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).