4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

C18H22ClN5O — CID 56698960

IUPAC4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C18H22ClN5O/c1-13-22-16(12-17(23-13)24-10-2-3-11-24)20-8-9-21-18(25)14-4-6-15(19)7-5-14/h4-7,12H,2-3,8-11H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyQNEWGDDRWZYKFJ-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.88
Rot. Bonds6

About 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide

4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 56698960) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID56698960
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C18H22ClN5O/c1-13-22-16(12-17(23-13)24-10-2-3-11-24)20-8-9-21-18(25)14-4-6-15(19)7-5-14/h4-7,12H,2-3,8-11H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyQNEWGDDRWZYKFJ-UHFFFAOYSA-N
XLogP2.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56700161
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 122326277
3-fluoro-4-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326507
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122326419
3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326664
4-acetyl-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122294236
4-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699188
3-(dimethylamino)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326481
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
6-(azepan-1-yl)-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 112874928
N-[2-(4-chlorophenyl)ethyl]-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868832
2-iodo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326666

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 56698960) is 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is QNEWGDDRWZYKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-13-22-16(12-17(23-13)24-10-2-3-11-24)20-8-9-21-18(25)14-4-6-15(19)7-5-14/h4-7,12H,2-3,8-11H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide?
4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 359.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 56698960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).