2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide

C27H29ClN4O5 — CID 11548192

IUPAC2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIInChI=1S/C27H29ClN4O5/c1-4-14-31-25-22(28)23(30-24(25)26(34)32(15-5-2)27(31)35)17-6-10-20(11-7-17)37-16-21(33)29-18-8-12-19(36-3)13-9-18/h6-13,30H,4-5,14-16H2,1-3H3,(H,29,33)
InChIKeyJTHKBXNYHRMGKJ-UHFFFAOYSA-N
MW525.01 g/mol
LogP4.66
Rot. Bonds10

About 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 11548192) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID11548192
Molecular FormulaC27H29ClN4O5
Molecular Weight525.01 g/mol
Exact Mass524.18
IUPAC Name2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)c(Cl)c2n(CCC)c1=O
InChIInChI=1S/C27H29ClN4O5/c1-4-14-31-25-22(28)23(30-24(25)26(34)32(15-5-2)27(31)35)17-6-10-20(11-7-17)37-16-21(33)29-18-8-12-19(36-3)13-9-18/h6-13,30H,4-5,14-16H2,1-3H3,(H,29,33)
InChIKeyJTHKBXNYHRMGKJ-UHFFFAOYSA-N
XLogP4.66
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide (CID 11548192) is 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)c(Cl)c2n(CCC)c1=O.
What is the InChIKey of 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JTHKBXNYHRMGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-4-14-31-25-22(28)23(30-24(25)26(34)32(15-5-2)27(31)35)17-6-10-20(11-7-17)37-16-21(33)29-18-8-12-19(36-3)13-9-18/h6-13,30H,4-5,14-16H2,1-3H3,(H,29,33).
What are the key properties of 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 525.01 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 11548192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).