[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate

C26H27N5O4 — CID 44574191

IUPAC[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C26H27N5O4/c1-28-22-16-21(27-23(22)24(32)29(2)25(28)33)19-10-8-18(9-11-19)17-35-26(34)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h3-11,16,27H,12-15,17H2,1-2H3
InChIKeyYWUJCPSADGKYGD-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.69
Rot. Bonds4

About [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate

[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate (PubChem CID 44574191) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate
PubChem CID44574191
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate
SMILESCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C26H27N5O4/c1-28-22-16-21(27-23(22)24(32)29(2)25(28)33)19-10-8-18(9-11-19)17-35-26(34)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h3-11,16,27H,12-15,17H2,1-2H3
InChIKeyYWUJCPSADGKYGD-UHFFFAOYSA-N
XLogP2.69
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The IUPAC name of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate (CID 44574191) is [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate is Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate?
The InChIKey is YWUJCPSADGKYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-28-22-16-21(27-23(22)24(32)29(2)25(28)33)19-10-8-18(9-11-19)17-35-26(34)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h3-11,16,27H,12-15,17H2,1-2H3.
What are the key properties of [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate?
[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 44574191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).