2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

C21H23N5O — CID 109307662

IUPAC2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(Nc2nccc(C(=O)NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-21(2,3)16-4-6-17(7-5-16)25-20-23-13-10-18(26-20)19(27)24-14-15-8-11-22-12-9-15/h4-13H,14H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyOKPDZXQLNSJYQG-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide

2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109307662) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109307662
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(Nc2nccc(C(=O)NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-21(2,3)16-4-6-17(7-5-16)25-20-23-13-10-18(26-20)19(27)24-14-15-8-11-22-12-9-15/h4-13H,14H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyOKPDZXQLNSJYQG-UHFFFAOYSA-N
XLogP3.84
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(4-tert-butylanilino)pyrimidine-4-carboxamide
CID 109303825
2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307676
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307649
2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858
N-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307312
2-(2-ethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307652
4-N-(4-tert-butylphenyl)-2-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087648
N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
CID 109303869
2-(2,3-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307651
N-(pyridin-4-ylmethyl)-4-(pyrimidin-2-ylamino)benzamide
CID 71701880
N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109304137

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide (CID 109307662) is 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is CC(C)(C)c1ccc(Nc2nccc(C(=O)NCc3ccncc3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is OKPDZXQLNSJYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-21(2,3)16-4-6-17(7-5-16)25-20-23-13-10-18(26-20)19(27)24-14-15-8-11-22-12-9-15/h4-13H,14H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide?
2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.84, 5 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-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).