[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea

C15H14ClN5O3 — CID 4897457

IUPAC[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(NC(N)=O)cc2n(C)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-19-10-7-21(18-14(17)23)12(8-5-3-4-6-9(8)16)11(10)13(22)20(2)15(19)24/h3-7H,1-2H3,(H3,17,18,23)
InChIKeyRWIKIJRZGIYDLQ-UHFFFAOYSA-N
MW347.76 g/mol
LogP0.98
Rot. Bonds2

About [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea

[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea (PubChem CID 4897457) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea
PubChem CID4897457
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(NC(N)=O)cc2n(C)c1=O
InChIInChI=1S/C15H14ClN5O3/c1-19-10-7-21(18-14(17)23)12(8-5-3-4-6-9(8)16)11(10)13(22)20(2)15(19)24/h3-7H,1-2H3,(H3,17,18,23)
InChIKeyRWIKIJRZGIYDLQ-UHFFFAOYSA-N
XLogP0.98
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea?
The IUPAC name of [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea (CID 4897457) is [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea.
What is the SMILES notation for [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea?
The canonical SMILES for [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea is Cn1c(=O)c2c(-c3ccccc3Cl)n(NC(N)=O)cc2n(C)c1=O.
What is the InChIKey of [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea?
The InChIKey is RWIKIJRZGIYDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-19-10-7-21(18-14(17)23)12(8-5-3-4-6-9(8)16)11(10)13(22)20(2)15(19)24/h3-7H,1-2H3,(H3,17,18,23).
What are the key properties of [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea?
[5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea has a molecular weight of 347.76 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]urea is sourced from PubChem (CID 4897457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).