tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate

C25H39FN4O2 — CID 145481694

IUPACtert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate
SMILESCCc1nc(CC2=CCC(F)C=C2)nc(N(C)C)c1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39FN4O2/c1-8-21-20(11-9-10-16-30(7)24(31)32-25(2,3)4)23(29(5)6)28-22(27-21)17-18-12-14-19(26)15-13-18/h12-14,19H,8-11,15-17H2,1-7H3
InChIKeyMAQPNJRDROGBAS-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate

tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate (PubChem CID 145481694) has the molecular formula C25H39FN4O2 and a molecular weight of 446.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate
PubChem CID145481694
Molecular FormulaC25H39FN4O2
Molecular Weight446.61 g/mol
Exact Mass446.31
IUPAC Nametert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate
SMILESCCc1nc(CC2=CCC(F)C=C2)nc(N(C)C)c1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39FN4O2/c1-8-21-20(11-9-10-16-30(7)24(31)32-25(2,3)4)23(29(5)6)28-22(27-21)17-18-12-14-19(26)15-13-18/h12-14,19H,8-11,15-17H2,1-7H3
InChIKeyMAQPNJRDROGBAS-UHFFFAOYSA-N
XLogP5.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
CID 135271035
Tert-butyl 2-(4-fluorobenzyl)-4-(methylamino)-5,6,8,9-tetrahydro-7h-pyrimido[4,5,d]azepine-7-carboxylate
CID 59312251
Tert-butyl 2-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312330
Tert-butyl 4-(dimethylamino)-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312341
Tert-butyl 4-(dimethylamino)-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 71055528
Tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 134364154
Tert-butyl 3-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 152498106
tert-butyl 4-[2-[[(1R,4S)-2-ethenyl-4-fluorocyclopentyl]methoxy]-8-methylidene-5,6,7,9-tetrahydrocyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 169627528
(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[5-[(Z)-1-cyclopropylprop-1-enyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 169680040
tert-butyl N-[[4-[4-(1,1-difluoro-2-methylprop-2-enyl)piperidin-1-yl]-6-methyl-5-[(2Z)-2-(methylaminomethylidene)butyl]pyrimidin-2-yl]methyl]carbamate
CID 169945624
tert-butyl 5-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 177763227
tert-butyl 5-[5-(fluoromethyl)-4,6-dimethylpyrimidin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 177763228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate (CID 145481694) is tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate is CCc1nc(CC2=CCC(F)C=C2)nc(N(C)C)c1CCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate?
The InChIKey is MAQPNJRDROGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN4O2/c1-8-21-20(11-9-10-16-30(7)24(31)32-25(2,3)4)23(29(5)6)28-22(27-21)17-18-12-14-19(26)15-13-18/h12-14,19H,8-11,15-17H2,1-7H3.
What are the key properties of tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate?
tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate has a molecular weight of 446.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(dimethylamino)-6-ethyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]pyrimidin-5-yl]butyl]-N-methylcarbamate is sourced from PubChem (CID 145481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).