N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide

C23H33N5O2 — CID 135516398

IUPACN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCCCCCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O2/c1-7-8-9-14-30-19-12-10-18(11-13-19)26-22(27-20(29)23(4,5)6)28-21-24-16(2)15-17(3)25-21/h10-13,15H,7-9,14H2,1-6H3,(H2,24,25,26,27,28,29)
InChIKeyNBQWKXFHZPGWGI-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.92
Rot. Bonds7

About N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 135516398) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
PubChem CID135516398
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCCCCCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O2/c1-7-8-9-14-30-19-12-10-18(11-13-19)26-22(27-20(29)23(4,5)6)28-21-24-16(2)15-17(3)25-21/h10-13,15H,7-9,14H2,1-6H3,(H2,24,25,26,27,28,29)
InChIKeyNBQWKXFHZPGWGI-UHFFFAOYSA-N
XLogP4.92
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2,2-dimethylpropanamide
CID 135437322
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
CID 135465299
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
2,2-dimethyl-N-[(4-propoxyphenyl)carbamothioyl]propanamide
CID 4943273
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
2-(3,5-dimethylanilino)-N-(4-hexoxyphenyl)acetamide
CID 54813396
N-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 135487585
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide (CID 135516398) is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide is CCCCCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The InChIKey is NBQWKXFHZPGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-7-8-9-14-30-19-12-10-18(11-13-19)26-22(27-20(29)23(4,5)6)28-21-24-16(2)15-17(3)25-21/h10-13,15H,7-9,14H2,1-6H3,(H2,24,25,26,27,28,29).
What are the key properties of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide?
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 411.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135516398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).