6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C20H31N5O4 — CID 93070882

IUPAC6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C20H31N5O4/c1-13(2)24-17(12-18(27)25(14(3)4)20(24)29)22-8-5-9-23(11-10-22)19(28)15-6-7-16(26)21-15/h12-15H,5-11H2,1-4H3,(H,21,26)/t15-/m1/s1
InChIKeyQGNRIXNLOJUKEK-OAHLLOKOSA-N
MW405.50 g/mol
LogP0.49
Rot. Bonds4

About 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 93070882) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID93070882
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C20H31N5O4/c1-13(2)24-17(12-18(27)25(14(3)4)20(24)29)22-8-5-9-23(11-10-22)19(28)15-6-7-16(26)21-15/h12-15H,5-11H2,1-4H3,(H,21,26)/t15-/m1/s1
InChIKeyQGNRIXNLOJUKEK-OAHLLOKOSA-N
XLogP0.49
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 93070882) is 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is CC(C)n1c(N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc(=O)n(C(C)C)c1=O.
What is the InChIKey of 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is QGNRIXNLOJUKEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-13(2)24-17(12-18(27)25(14(3)4)20(24)29)22-8-5-9-23(11-10-22)19(28)15-6-7-16(26)21-15/h12-15H,5-11H2,1-4H3,(H,21,26)/t15-/m1/s1.
What are the key properties of 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 405.50 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 93070882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).