2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C12H15ClN4O3 — CID 87107658

IUPAC2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1COCCN1c1nc(Cl)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H15ClN4O3/c1-7-6-20-3-2-17(7)10-8-4-16(12(18)19)5-9(8)14-11(13)15-10/h7H,2-6H2,1H3,(H,18,19)
InChIKeyIOJPCTWVZQYZEU-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.35
Rot. Bonds1

About 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 87107658) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID87107658
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1COCCN1c1nc(Cl)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H15ClN4O3/c1-7-6-20-3-2-17(7)10-8-4-16(12(18)19)5-9(8)14-11(13)15-10/h7H,2-6H2,1H3,(H,18,19)
InChIKeyIOJPCTWVZQYZEU-UHFFFAOYSA-N
XLogP1.35
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-chloro-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 87108094
2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66687573
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
ethyl 2-(5-aminopyrazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 91326513
6-chloro-2-(3-methylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 55185257
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
tert-butyl 2-chloro-4-[(2S)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174224076
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175831054
(3R)-4-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 89397272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 87107658) is 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CC1COCCN1c1nc(Cl)nc2c1CN(C(=O)O)C2.
What is the InChIKey of 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is IOJPCTWVZQYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-7-6-20-3-2-17(7)10-8-4-16(12(18)19)5-9(8)14-11(13)15-10/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 87107658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).