(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

C16H18FN5O2 — CID 97489009

IUPAC(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)nc1
InChIInChI=1S/C16H18FN5O2/c17-12-8-20-14(21-9-12)22-6-1-3-16(11-22)7-13(10-23-16)24-15-18-4-2-5-19-15/h2,4-5,8-9,13H,1,3,6-7,10-11H2/t13-,16+/m1/s1
InChIKeyLUTZCIJPDNDECI-CJNGLKHVSA-N
MW331.35 g/mol
LogP1.61
Rot. Bonds3

About (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97489009) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID97489009
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)nc1
InChIInChI=1S/C16H18FN5O2/c17-12-8-20-14(21-9-12)22-6-1-3-16(11-22)7-13(10-23-16)24-15-18-4-2-5-19-15/h2,4-5,8-9,13H,1,3,6-7,10-11H2/t13-,16+/m1/s1
InChIKeyLUTZCIJPDNDECI-CJNGLKHVSA-N
XLogP1.61
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118745296
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
7-(5-Fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134071081
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 155902433
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371833
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97475618
(3R)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97475619
(3R,5R)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97489008
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813711
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813712
(3S,5R)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 124521861

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (CID 97489009) is (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is Fc1cnc(N2CCC[C@]3(C[C@@H](Oc4ncccn4)CO3)C2)nc1.
What is the InChIKey of (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is LUTZCIJPDNDECI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-12-8-20-14(21-9-12)22-6-1-3-16(11-22)7-13(10-23-16)24-15-18-4-2-5-19-15/h2,4-5,8-9,13H,1,3,6-7,10-11H2/t13-,16+/m1/s1.
What are the key properties of (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 331.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).