N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

C21H20ClN5O — CID 109268626

IUPACN-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20ClN5O/c22-18-5-1-2-6-19(18)26-20(28)15-13-23-21(24-14-15)25-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,28)(H,23,24,25)
InChIKeyOKYVJFOTOSUENT-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.73
Rot. Bonds5

About N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide

N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 109268626) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID109268626
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC NameN-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1
InChIInChI=1S/C21H20ClN5O/c22-18-5-1-2-6-19(18)26-20(28)15-13-23-21(24-14-15)25-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,28)(H,23,24,25)
InChIKeyOKYVJFOTOSUENT-UHFFFAOYSA-N
XLogP4.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-5-(4-pyrrolidin-1-ylanilino)pyridine-2-carboxamide
CID 109199103
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268738
N-(2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109267034
2-(2-methylanilino)-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109265440
N-(2-chlorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268616
N-(2-chlorophenyl)-2-(3,5-dichloroanilino)pyrimidine-5-carboxamide
CID 109268637
N-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109270326
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270317
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide (CID 109268626) is N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is O=C(Nc1ccccc1Cl)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1.
What is the InChIKey of N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is OKYVJFOTOSUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-18-5-1-2-6-19(18)26-20(28)15-13-23-21(24-14-15)25-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,13-14H,3-4,11-12H2,(H,26,28)(H,23,24,25).
What are the key properties of N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide?
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).