(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine

C12H17ClN4O — CID 86663154

IUPAC(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(C)C2
InChIInChI=1S/C12H17ClN4O/c1-8-7-18-4-3-17(8)11-9-5-16(2)6-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyGIVUAFGQOLSNCN-QMMMGPOBSA-N
MW268.75 g/mol
LogP1.30
Rot. Bonds1

About (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine

(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine (PubChem CID 86663154) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
PubChem CID86663154
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(C)C2
InChIInChI=1S/C12H17ClN4O/c1-8-7-18-4-3-17(8)11-9-5-16(2)6-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyGIVUAFGQOLSNCN-QMMMGPOBSA-N
XLogP1.30
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50961476
2-{2-[4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]ethoxy}ethanol
CID 56906444
4-[1-(2,5,6-Trimethylpyrimidin-4-YL)piperidin-4-YL]morpholine
CID 72934401
6-(Morpholin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67052719
4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine trifluoroacetate
CID 86663163
(7S,8aS)-7-fluoro-2-(2,5,6-trimethylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 132391437
2-cyclopentyl-N-methyl-N-(2-morpholin-4-ylpropyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56902307
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 56913328
(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59239235
4-(4-Methyl-7-propyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)morpholine
CID 59244553
4-(4,7-Dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)morpholine
CID 59244839
4-(4-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl)morpholine
CID 59244960

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine (CID 86663154) is (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine is C[C@H]1COCCN1c1nc(Cl)nc2c1CN(C)C2.
What is the InChIKey of (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The InChIKey is GIVUAFGQOLSNCN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8-7-18-4-3-17(8)11-9-5-16(2)6-10(9)14-12(13)15-11/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
(3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine has a molecular weight of 268.75 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 86663154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).