1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide

C22H21ClN4O — CID 73296871

IUPAC1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccccc3)ncc2Cl)CC1
InChIInChI=1S/C22H21ClN4O/c23-18-14-25-21(26-16-7-2-1-3-8-16)27-19(18)11-10-15-6-4-5-9-17(15)22(12-13-22)20(24)28/h1-9,14H,10-13H2,(H2,24,28)(H,25,26,27)
InChIKeyXUPSPUNWHXFDCO-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.18
Rot. Bonds7

About 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296871) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296871
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccccc3)ncc2Cl)CC1
InChIInChI=1S/C22H21ClN4O/c23-18-14-25-21(26-16-7-2-1-3-8-16)27-19(18)11-10-15-6-4-5-9-17(15)22(12-13-22)20(24)28/h1-9,14H,10-13H2,(H2,24,28)(H,25,26,27)
InChIKeyXUPSPUNWHXFDCO-UHFFFAOYSA-N
XLogP4.18
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2819595
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N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
6-(2-Chloro-6-methyl-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390941
2-Anilino-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379344
9-Chloro-2-phenylamino-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946585
9-Chloro-2-(4-iodo-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946588
2-[4-(3-Aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946691
9-Chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946800
1-(4-Chlorophenyl)-3-(3-pyrimidin-5-ylphenyl)urea
CID 135376387
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164481

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296871) is 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3ccccc3)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is XUPSPUNWHXFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-18-14-25-21(26-16-7-2-1-3-8-16)27-19(18)11-10-15-6-4-5-9-17(15)22(12-13-22)20(24)28/h1-9,14H,10-13H2,(H2,24,28)(H,25,26,27).
What are the key properties of 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-anilino-5-chloropyrimidin-4-yl)ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).