1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea

C24H31N5O3 — CID 110175099

IUPAC1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea
SMILESCn1c2c(c(=O)n(C)c1=O)C(CCN1CCCCC1)C(NC(=O)NCc1ccccc1)=C2
InChIInChI=1S/C24H31N5O3/c1-27-20-15-19(26-23(31)25-16-17-9-5-3-6-10-17)18(11-14-29-12-7-4-8-13-29)21(20)22(30)28(2)24(27)32/h3,5-6,9-10,15,18H,4,7-8,11-14,16H2,1-2H3,(H2,25,26,31)
InChIKeyAGULKRXKNPDZCU-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.90
Rot. Bonds6

About 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea

1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea (PubChem CID 110175099) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea
PubChem CID110175099
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea
SMILESCn1c2c(c(=O)n(C)c1=O)C(CCN1CCCCC1)C(NC(=O)NCc1ccccc1)=C2
InChIInChI=1S/C24H31N5O3/c1-27-20-15-19(26-23(31)25-16-17-9-5-3-6-10-17)18(11-14-29-12-7-4-8-13-29)21(20)22(30)28(2)24(27)32/h3,5-6,9-10,15,18H,4,7-8,11-14,16H2,1-2H3,(H2,25,26,31)
InChIKeyAGULKRXKNPDZCU-UHFFFAOYSA-N
XLogP1.90
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea?
The IUPAC name of 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea (CID 110175099) is 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea?
The canonical SMILES for 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea is Cn1c2c(c(=O)n(C)c1=O)C(CCN1CCCCC1)C(NC(=O)NCc1ccccc1)=C2.
What is the InChIKey of 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea?
The InChIKey is AGULKRXKNPDZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-27-20-15-19(26-23(31)25-16-17-9-5-3-6-10-17)18(11-14-29-12-7-4-8-13-29)21(20)22(30)28(2)24(27)32/h3,5-6,9-10,15,18H,4,7-8,11-14,16H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea?
1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea has a molecular weight of 437.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea is sourced from PubChem (CID 110175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).