2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide

C22H21N5O — CID 109268313

IUPAC2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)cc1
InChIInChI=1S/C22H21N5O/c1-22(2,3)17-8-10-18(11-9-17)26-21-24-13-16(14-25-21)20(28)27-19-7-5-4-6-15(19)12-23/h4-11,13-14H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyFJJMLAXXVSSOSS-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.64
Rot. Bonds4

About 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide

2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide (PubChem CID 109268313) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
PubChem CID109268313
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)cc1
InChIInChI=1S/C22H21N5O/c1-22(2,3)17-8-10-18(11-9-17)26-21-24-13-16(14-25-21)20(28)27-19-7-5-4-6-15(19)12-23/h4-11,13-14H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyFJJMLAXXVSSOSS-UHFFFAOYSA-N
XLogP4.64
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267994
2-(2-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268251
2-(4-tert-butylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265301
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
N-(2-cyanophenyl)-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248810
N-tert-butyl-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109262949
2-N-(4-tert-butylphenyl)-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109092586
N-(2-cyanophenyl)-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269736
2-(2-cyanoanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109270003
2-(4-cyanoanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268383
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262
N-(2-cyanophenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259614

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide (CID 109268313) is 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(Nc2ncc(C(=O)Nc3ccccc3C#N)cn2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide?
The InChIKey is FJJMLAXXVSSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-22(2,3)17-8-10-18(11-9-17)26-21-24-13-16(14-25-21)20(28)27-19-7-5-4-6-15(19)12-23/h4-11,13-14H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide?
2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).