2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone

C16H16ClN3O — CID 159417313

IUPAC2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cnc(CC2(c3ccc(Cl)cc3)CC2)nc1
InChIInChI=1S/C16H16ClN3O/c17-13-3-1-12(2-4-13)16(5-6-16)7-15-19-9-11(10-20-15)14(21)8-18/h1-4,9-10H,5-8,18H2
InChIKeyNFJNKROBUDWCQI-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.55
Rot. Bonds5

About 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone

2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 159417313) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
PubChem CID159417313
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
SMILESNCC(=O)c1cnc(CC2(c3ccc(Cl)cc3)CC2)nc1
InChIInChI=1S/C16H16ClN3O/c17-13-3-1-12(2-4-13)16(5-6-16)7-15-19-9-11(10-20-15)14(21)8-18/h1-4,9-10H,5-8,18H2
InChIKeyNFJNKROBUDWCQI-UHFFFAOYSA-N
XLogP2.55
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-[[1-(3,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone
CID 157269751
2-amino-1-[2-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157198296
2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 160979887
2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157226916
2-amino-1-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 160601199
2-amino-1-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 162203534
2,2,2-trifluoro-N-[2-[2-[[1-(4-fluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-oxoethyl]acetamide
CID 159975321
1-[2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrimidin-5-yl]-2-hydroxyethanone
CID 148949960
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158252536
2-amino-1-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethanone;2,2-difluoro-N-[2-oxo-2-[2-[(1-thiophen-3-ylcyclobutyl)methyl]pyrimidin-5-yl]ethyl]acetamide
CID 160891675

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone (CID 159417313) is 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone is NCC(=O)c1cnc(CC2(c3ccc(Cl)cc3)CC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is NFJNKROBUDWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-13-3-1-12(2-4-13)16(5-6-16)7-15-19-9-11(10-20-15)14(21)8-18/h1-4,9-10H,5-8,18H2.
What are the key properties of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone?
2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 301.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159417313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).