6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C21H27ClN4O3S — CID 135230949

IUPAC6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCOc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)C4)n(C)c2=O)c1Cl
InChIInChI=1S/C21H27ClN4O3S/c1-13-11-21(12-29-13)7-9-26(10-8-21)20-24-18(23)17(19(27)25(20)2)30-15-6-4-5-14(28-3)16(15)22/h4-6,13H,7-12,23H2,1-3H3/t13-/m0/s1
InChIKeyMFYCVPJSBZYUMZ-ZDUSSCGKSA-N
MW450.99 g/mol
LogP3.57
Rot. Bonds4

About 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 135230949) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
PubChem CID135230949
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCOc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)C4)n(C)c2=O)c1Cl
InChIInChI=1S/C21H27ClN4O3S/c1-13-11-21(12-29-13)7-9-26(10-8-21)20-24-18(23)17(19(27)25(20)2)30-15-6-4-5-14(28-3)16(15)22/h4-6,13H,7-12,23H2,1-3H3/t13-/m0/s1
InChIKeyMFYCVPJSBZYUMZ-ZDUSSCGKSA-N
XLogP3.57
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002575
6-amino-5-(2-chlorophenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210047
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
6-amino-5-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
6-amino-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-morpholin-4-ylphenyl)pyrimidin-4-one
CID 145209962
N-[3-(4-amino-1-methyl-6-oxo-2-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-5-yl)sulfanyl-2-fluorophenyl]methanesulfonamide
CID 167294569
6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
CID 166465184
6-amino-5-(4-cyclopropyloxyphenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145209941
6-amino-5-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210093
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
CID 156776780
6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002582

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The IUPAC name of 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (CID 135230949) is 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is COc1cccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)C4)n(C)c2=O)c1Cl.
What is the InChIKey of 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The InChIKey is MFYCVPJSBZYUMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-13-11-21(12-29-13)7-9-26(10-8-21)20-24-18(23)17(19(27)25(20)2)30-15-6-4-5-14(28-3)16(15)22/h4-6,13H,7-12,23H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 450.99 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 135230949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).