1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide

C16H15Cl2N3O — CID 86712295

IUPAC1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H15Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,5-8H2,(H2,19,22)
InChIKeyKDTBEIPBHBHNOY-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 86712295) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID86712295
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C16H15Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,5-8H2,(H2,19,22)
InChIKeyKDTBEIPBHBHNOY-UHFFFAOYSA-N
XLogP3.09
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-[5-Chloro-2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 89995346
N-[5-(3-chlorophenyl)-4-phenylpyrimidin-2-yl]butanamide
CID 134146826
2-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294781
2-(2-(2-(5-Chloro-2-(6-methylpyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294782
1-(2-(2-(2-((4-(1-Aminoethyl)phenyl)amino)-5-methylpyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73294946
1-(2-(2-(5-Chloro-2-(pyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296429
1-(2-(2-(5-Chloro-2-((4-(1-methylpiperidin-4-yl)phenyl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296430
1-(2-(2-(5-Chloro-2-((6-(trifluoromethyl)pyridin-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296571
1-(2-(2-(5-Chloro-2-(pyrimidin-5-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296574
1-(2-(2-(5-Chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296575
1-(2-(2-(5-Chloro-2-((6-(piperidin-4-yl)pyridin-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296711
1-(2-(2-(5-Chloro-2-(pyridazin-4-ylamino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296870

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide (CID 86712295) is 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is KDTBEIPBHBHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c17-12-9-20-15(18)21-13(12)6-5-10-3-1-2-4-11(10)16(7-8-16)14(19)22/h1-4,9H,5-8H2,(H2,19,22).
What are the key properties of 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 336.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86712295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).