N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide

C22H30N4O — CID 109311458

IUPACN-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-12-8-9-13-18(17)25-20(27)19-14-15-23-21(26-19)24-16-10-6-4-5-7-11-16/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBMHAYLUZDIBPFJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.16
Rot. Bonds4

About N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide

N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide (PubChem CID 109311458) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
PubChem CID109311458
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)n1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-12-8-9-13-18(17)25-20(27)19-14-15-23-21(26-19)24-16-10-6-4-5-7-11-16/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyBMHAYLUZDIBPFJ-UHFFFAOYSA-N
XLogP5.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
2-(tert-butylamino)-N-(2-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109311222
N-tert-butyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298654
2-(cyclopentylamino)-N-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 109298020
2-(cyclopentylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109298011
N-(4-acetamidophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298724
2-(cyclopentylamino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109297937
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
N-(4-acetamidophenyl)-2-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109297982
4-N-(2-tert-butylphenyl)-2-N-cyclohexylpyridine-2,4-dicarboxamide
CID 109081588
N-(2-tert-butylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310973

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide (CID 109311458) is N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide is CC(C)(C)c1ccccc1NC(=O)c1ccnc(NC2CCCCCC2)n1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide?
The InChIKey is BMHAYLUZDIBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(2,3)17-12-8-9-13-18(17)25-20(27)19-14-15-23-21(26-19)24-16-10-6-4-5-7-11-16/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide?
N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-(cycloheptylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).