4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide

C23H29N7O — CID 108810270

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C23H29N7O/c1-5-18-8-9-19(29-21-12-15(2)25-14-26-21)13-20(18)30-22(31)7-6-10-24-23-27-16(3)11-17(4)28-23/h8-9,11-14H,5-7,10H2,1-4H3,(H,30,31)(H,24,27,28)(H,25,26,29)
InChIKeyZGZRSOXHDGCPKJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.33
Rot. Bonds9

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide (PubChem CID 108810270) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
PubChem CID108810270
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C23H29N7O/c1-5-18-8-9-19(29-21-12-15(2)25-14-26-21)13-20(18)30-22(31)7-6-10-24-23-27-16(3)11-17(4)28-23/h8-9,11-14H,5-7,10H2,1-4H3,(H,30,31)(H,24,27,28)(H,25,26,29)
InChIKeyZGZRSOXHDGCPKJ-UHFFFAOYSA-N
XLogP4.33
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-(2-prop-2-enoxyphenoxy)acetamide
CID 108771284
4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771243
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
CID 108749437
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
CID 108771206
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771250

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide (CID 108810270) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCCNc1nc(C)cc(C)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The InChIKey is ZGZRSOXHDGCPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-5-18-8-9-19(29-21-12-15(2)25-14-26-21)13-20(18)30-22(31)7-6-10-24-23-27-16(3)11-17(4)28-23/h8-9,11-14H,5-7,10H2,1-4H3,(H,30,31)(H,24,27,28)(H,25,26,29).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide has a molecular weight of 419.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide is sourced from PubChem (CID 108810270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).