N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide

C18H29N5O2 — CID 97399485

IUPACN-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)COCCN(c1ncccn1)C2
InChIInChI=1S/C18H29N5O2/c1-2-3-7-21-17(24)22-10-5-18(6-11-22)14-23(12-13-25-15-18)16-19-8-4-9-20-16/h4,8-9H,2-3,5-7,10-15H2,1H3,(H,21,24)
InChIKeySIBKWFULXZKTHC-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.91
Rot. Bonds4

About N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide

N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide (PubChem CID 97399485) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide.

Molecular Properties

Compound NameN-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
PubChem CID97399485
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)COCCN(c1ncccn1)C2
InChIInChI=1S/C18H29N5O2/c1-2-3-7-21-17(24)22-10-5-18(6-11-22)14-23(12-13-25-15-18)16-19-8-4-9-20-16/h4,8-9H,2-3,5-7,10-15H2,1H3,(H,21,24)
InChIKeySIBKWFULXZKTHC-UHFFFAOYSA-N
XLogP1.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-(pyrimidin-2-yl)piperidine-3-carboxamide
CID 645990
N-(3-methoxypropyl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 651470
2-Methoxy-1-(9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 3235149
1-(1-Methoxypropan-2-yl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45831205
1-(Oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51081506
1-(Oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51082770
N-(oxolan-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 51084923
N,N-dimethyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 97399487
2-(Dimethylamino)-1-(11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)ethanone
CID 97399494
4-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97451007
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471364
Oxan-4-yl-[6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118740088

Frequently Asked Questions

What is the IUPAC name of N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide?
The IUPAC name of N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide (CID 97399485) is N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide.
What is the SMILES notation for N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide?
The canonical SMILES for N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide is CCCCNC(=O)N1CCC2(CC1)COCCN(c1ncccn1)C2.
What is the InChIKey of N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide?
The InChIKey is SIBKWFULXZKTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-3-7-21-17(24)22-10-5-18(6-11-22)14-23(12-13-25-15-18)16-19-8-4-9-20-16/h4,8-9H,2-3,5-7,10-15H2,1H3,(H,21,24).
What are the key properties of N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide?
N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide is sourced from PubChem (CID 97399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).