N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide

C31H41FN6O2 — CID 130201110

IUPACN-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(=O)NCC3CCC3)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C31H41FN6O2/c1-36(2)31(24-10-5-11-25(32)16-24)14-12-30(13-15-31)21-37(29(40)38(30)20-23-8-4-9-23)26-18-33-27(34-19-26)28(39)35-17-22-6-3-7-22/h5,10-11,16,18-19,22-23H,3-4,6-9,12-15,17,20-21H2,1-2H3,(H,35,39)
InChIKeyZIQLTFREWNOTOH-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.96
Rot. Bonds8

About N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide

N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide (PubChem CID 130201110) has the molecular formula C31H41FN6O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide
PubChem CID130201110
Molecular FormulaC31H41FN6O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC NameN-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(=O)NCC3CCC3)nc1)C(=O)N2CC1CCC1
InChIInChI=1S/C31H41FN6O2/c1-36(2)31(24-10-5-11-25(32)16-24)14-12-30(13-15-31)21-37(29(40)38(30)20-23-8-4-9-23)26-18-33-27(34-19-26)28(39)35-17-22-6-3-7-22/h5,10-11,16,18-19,22-23H,3-4,6-9,12-15,17,20-21H2,1-2H3,(H,35,39)
InChIKeyZIQLTFREWNOTOH-UHFFFAOYSA-N
XLogP4.96
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide (CID 130201110) is N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(=O)NCC3CCC3)nc1)C(=O)N2CC1CCC1.
What is the InChIKey of N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide?
The InChIKey is ZIQLTFREWNOTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O2/c1-36(2)31(24-10-5-11-25(32)16-24)14-12-30(13-15-31)21-37(29(40)38(30)20-23-8-4-9-23)26-18-33-27(34-19-26)28(39)35-17-22-6-3-7-22/h5,10-11,16,18-19,22-23H,3-4,6-9,12-15,17,20-21H2,1-2H3,(H,35,39).
What are the key properties of N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide?
N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-5-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 130201110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).