3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

C22H20Cl2N6O2 — CID 167991124

IUPAC3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2cncnc2N2CCCC2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N6O2/c23-17-7-6-16(11-18(17)24)28-22(32)27-15-5-3-4-14(10-15)21(31)29-19-12-25-13-26-20(19)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H,29,31)(H2,27,28,32)
InChIKeyAAQRAQSXNKFUSA-UHFFFAOYSA-N
MW471.35 g/mol
LogP5.28
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide

3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (PubChem CID 167991124) has the molecular formula C22H20Cl2N6O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
PubChem CID167991124
Molecular FormulaC22H20Cl2N6O2
Molecular Weight471.35 g/mol
Exact Mass470.10
IUPAC Name3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2cncnc2N2CCCC2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N6O2/c23-17-7-6-16(11-18(17)24)28-22(32)27-15-5-3-4-14(10-15)21(31)29-19-12-25-13-26-20(19)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H,29,31)(H2,27,28,32)
InChIKeyAAQRAQSXNKFUSA-UHFFFAOYSA-N
XLogP5.28
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-5-pyrimidin-5-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 174182369
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-[3-[4-(5-chloropyrimidin-4-yl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 100610600
3-(carbamoylamino)-N-(3,4-dichlorophenyl)benzamide
CID 29201519
6-(azetidin-1-yl)-5-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 25176419
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
N-(3,4-dichlorophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162377008
N-[5-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-1H-imidazol-2-yl]benzamide
CID 154687110
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
4-bromo-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-thiazole-5-carboxamide
CID 167893260
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide (CID 167991124) is 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is O=C(Nc1cccc(C(=O)Nc2cncnc2N2CCCC2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
The InChIKey is AAQRAQSXNKFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O2/c23-17-7-6-16(11-18(17)24)28-22(32)27-15-5-3-4-14(10-15)21(31)29-19-12-25-13-26-20(19)30-8-1-2-9-30/h3-7,10-13H,1-2,8-9H2,(H,29,31)(H2,27,28,32).
What are the key properties of 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide?
3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide has a molecular weight of 471.35 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)carbamoylamino]-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 167991124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).