9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

C18H24FN5O2 — CID 97372291

IUPAC9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1noc(C)c1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C18H24FN5O2/c1-13-16(14(2)26-22-13)11-23-5-3-18(4-6-23)12-24(7-8-25-18)17-20-9-15(19)10-21-17/h9-10H,3-8,11-12H2,1-2H3
InChIKeyLSHPFLNEJACJCA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.09
Rot. Bonds3

About 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372291) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372291
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1noc(C)c1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C18H24FN5O2/c1-13-16(14(2)26-22-13)11-23-5-3-18(4-6-23)12-24(7-8-25-18)17-20-9-15(19)10-21-17/h9-10H,3-8,11-12H2,1-2H3
InChIKeyLSHPFLNEJACJCA-UHFFFAOYSA-N
XLogP2.09
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 3234854
4-[2-(3,5-Dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]morpholine
CID 3233635
(3,5-Dimethyl-1,2-oxazol-4-yl)-(9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3234526
1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine
CID 56706097
4-[[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]morpholine
CID 97390281
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396334
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrazin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396335
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118743440
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 20959453
N-[(3-ethylisoxazol-5-yl)methyl]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
CID 50958508
4-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743439
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-9-pyrimidin-2-yl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744551

Frequently Asked Questions

What is the IUPAC name of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372291) is 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1noc(C)c1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is LSHPFLNEJACJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-13-16(14(2)26-22-13)11-23-5-3-18(4-6-23)12-24(7-8-25-18)17-20-9-15(19)10-21-17/h9-10H,3-8,11-12H2,1-2H3.
What are the key properties of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 361.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).