tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane

C14H21Cl2N3O2 — CID 166476563

IUPACtert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CCC
InChIInChI=1S/C11H13Cl2N3O2.C3H8/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;1-3-2/h4-5H2,1-3H3;3H2,1-2H3
InChIKeyQKKCJLGNPIRQOM-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.45
Rot. Bonds

About tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane

tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane (PubChem CID 166476563) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
PubChem CID166476563
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Nametert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CCC
InChIInChI=1S/C11H13Cl2N3O2.C3H8/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;1-3-2/h4-5H2,1-3H3;3H2,1-2H3
InChIKeyQKKCJLGNPIRQOM-UHFFFAOYSA-N
XLogP4.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloroethyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 58812787
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-chloro-4-[(2S)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174224076
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
[(1R)-1-chloroethyl] 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86336226
tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164925330
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
CID 89039610
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166476469
tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 172584186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane?
The IUPAC name of tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane (CID 166476563) is tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane.
What is the SMILES notation for tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane?
The canonical SMILES for tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CCC.
What is the InChIKey of tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane?
The InChIKey is QKKCJLGNPIRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2.C3H8/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;1-3-2/h4-5H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane?
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane has a molecular weight of 334.25 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane is sourced from PubChem (CID 166476563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).