N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide

C19H22N4O2 — CID 56751124

IUPACN-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCCc1ncc2c(n1)CN(C(=O)CCNC(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H22N4O2/c1-3-17-21-10-15-11-23(12-16(15)22-17)18(24)8-9-20-19(25)14-6-4-13(2)5-7-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25)
InChIKeyDKENLODBZGVAPT-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.01
Rot. Bonds5

About N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide

N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide (PubChem CID 56751124) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide
PubChem CID56751124
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCCc1ncc2c(n1)CN(C(=O)CCNC(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H22N4O2/c1-3-17-21-10-15-11-23(12-16(15)22-17)18(24)8-9-20-19(25)14-6-4-13(2)5-7-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25)
InChIKeyDKENLODBZGVAPT-UHFFFAOYSA-N
XLogP2.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide (CID 56751124) is N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide is CCc1ncc2c(n1)CN(C(=O)CCNC(=O)c1ccc(C)cc1)C2.
What is the InChIKey of N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide?
The InChIKey is DKENLODBZGVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-3-17-21-10-15-11-23(12-16(15)22-17)18(24)8-9-20-19(25)14-6-4-13(2)5-7-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25).
What are the key properties of N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide?
N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 56751124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).