N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine

C26H36FN3O — CID 145382178

IUPACN-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine
SMILESCC(NC=O)C1CC1.CCCC1=N/C(=C(\C)C=C(C)C)N(C)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C20H25FN2.C6H11NO/c1-6-7-18-13-19(16-8-10-17(21)11-9-16)23(5)20(22-18)15(4)12-14(2)3;1-5(7-4-8)6-2-3-6/h8-13H,6-7H2,1-5H3;4-6H,2-3H2,1H3,(H,7,8)/b20-15-;
InChIKeyDEJUGGIVGIIVMC-CRDKNBMZSA-N
MW425.59 g/mol
LogP6.08
Rot. Bonds7

About N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine

N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine (PubChem CID 145382178) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine
PubChem CID145382178
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC NameN-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine
SMILESCC(NC=O)C1CC1.CCCC1=N/C(=C(\C)C=C(C)C)N(C)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C20H25FN2.C6H11NO/c1-6-7-18-13-19(16-8-10-17(21)11-9-16)23(5)20(22-18)15(4)12-14(2)3;1-5(7-4-8)6-2-3-6/h8-13H,6-7H2,1-5H3;4-6H,2-3H2,1H3,(H,7,8)/b20-15-;
InChIKeyDEJUGGIVGIIVMC-CRDKNBMZSA-N
XLogP6.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,5-dihydro-1H-imidazol-4-yl)-2-(4-fluorophenyl)-4H-pyridine-1-carboxylate
CID 56607951
4,6-bis(4-fluorophenyl)-2-propan-2-yl-2H-pyrimidine-1-carbaldehyde
CID 88452956
4-(3,4-difluorophenyl)-6-methyl-2-oxo-N-propyl-4,5-dihydropyrimidine-3-carboxamide
CID 91452207
6-(3-fluoro-4-methylphenyl)-4-propyl-5,6-dihydro-1H-pyrimidin-2-one
CID 141933647
3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one
CID 142310136
N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-[1-(1-methylpiperidin-4-yl)ethylideneamino]penta-1,4-dien-3-ylidene]amino]methyl]cyclopropanamine
CID 143376425
N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine
CID 143376759
1-[1-(4-fluorophenyl)propyl]-1,3-dimethyl-3-[(2E)-2-[1-(pentan-2-ylamino)ethenylimino]propyl]urea
CID 144435179
N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide
CID 175626127
N-[(3-ethenyl-4-fluorophenyl)methyl]-N-[N'-[(3Z)-6-ethyl-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]-N-[methyl-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-3-yl]carbamoyl]carbamimidoyl]formamide
CID 175631552
6-(4-fluorophenyl)-4-propan-2-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 175975705
1-[2-Amino-2-(2-fluorophenyl)ethyl]-4,6-dimethylpyrimidin-2-one
CID 16784522

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine?
The IUPAC name of N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine (CID 145382178) is N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine.
What is the SMILES notation for N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine?
The canonical SMILES for N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine is CC(NC=O)C1CC1.CCCC1=N/C(=C(\C)C=C(C)C)N(C)C(c2ccc(F)cc2)=C1.
What is the InChIKey of N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine?
The InChIKey is DEJUGGIVGIIVMC-CRDKNBMZSA-N. The full InChI is InChI=1S/C20H25FN2.C6H11NO/c1-6-7-18-13-19(16-8-10-17(21)11-9-16)23(5)20(22-18)15(4)12-14(2)3;1-5(7-4-8)6-2-3-6/h8-13H,6-7H2,1-5H3;4-6H,2-3H2,1H3,(H,7,8)/b20-15-;.
What are the key properties of N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine?
N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine has a molecular weight of 425.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)formamide;(2E)-6-(4-fluorophenyl)-1-methyl-2-(4-methylpent-3-en-2-ylidene)-4-propylpyrimidine is sourced from PubChem (CID 145382178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).