(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one

C19H27N3O2S — CID 51414381

IUPAC(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(N2CCOCC2)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C19H27N3O2S/c1-12-11-14(22-7-9-24-10-8-22)21-17(20-12)25-16-15(23)13-5-6-19(16,4)18(13,2)3/h11,13,16H,5-10H2,1-4H3/t13-,16-,19+/m1/s1
InChIKeyFFPVREYATZYAAW-NRXGSXMXSA-N
MW361.51 g/mol
LogP3.11
Rot. Bonds3

About (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one (PubChem CID 51414381) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one
PubChem CID51414381
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCc1cc(N2CCOCC2)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1
InChIInChI=1S/C19H27N3O2S/c1-12-11-14(22-7-9-24-10-8-22)21-17(20-12)25-16-15(23)13-5-6-19(16,4)18(13,2)3/h11,13,16H,5-10H2,1-4H3/t13-,16-,19+/m1/s1
InChIKeyFFPVREYATZYAAW-NRXGSXMXSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one (CID 51414381) is (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one is Cc1cc(N2CCOCC2)nc(S[C@@H]2C(=O)[C@H]3CC[C@]2(C)C3(C)C)n1.
What is the InChIKey of (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The InChIKey is FFPVREYATZYAAW-NRXGSXMXSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-12-11-14(22-7-9-24-10-8-22)21-17(20-12)25-16-15(23)13-5-6-19(16,4)18(13,2)3/h11,13,16H,5-10H2,1-4H3/t13-,16-,19+/m1/s1.
What are the key properties of (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one has a molecular weight of 361.51 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4,7,7-trimethyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51414381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).