N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide

C20H19N5O5 — CID 91948144

IUPACN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CCCNC(=O)c3cc4ccccc4oc3=O)nc2n(C)c1=O
InChIInChI=1S/C20H19N5O5/c1-24-16-15(18(27)25(2)20(24)29)22-14(23-16)8-5-9-21-17(26)12-10-11-6-3-4-7-13(11)30-19(12)28/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyWUUAUJYCANHPQO-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.43
Rot. Bonds5

About N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide (PubChem CID 91948144) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
PubChem CID91948144
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCn1c(=O)c2[nH]c(CCCNC(=O)c3cc4ccccc4oc3=O)nc2n(C)c1=O
InChIInChI=1S/C20H19N5O5/c1-24-16-15(18(27)25(2)20(24)29)22-14(23-16)8-5-9-21-17(26)12-10-11-6-3-4-7-13(11)30-19(12)28/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyWUUAUJYCANHPQO-UHFFFAOYSA-N
XLogP0.43
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-prop-2-enoxy-1-benzofuran-6-carboxamide
CID 91948131
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-2-oxochromene-3-carboxamide
CID 16841429
N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110795663
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-oxochromene-3-carboxamide
CID 9472621
2-oxo-N-(2-pyrazol-1-ylethyl)chromene-3-carboxamide
CID 110742740
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-oxochromene-3-carbohydrazide
CID 2145339
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110743007

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide (CID 91948144) is N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide is Cn1c(=O)c2[nH]c(CCCNC(=O)c3cc4ccccc4oc3=O)nc2n(C)c1=O.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide?
The InChIKey is WUUAUJYCANHPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-24-16-15(18(27)25(2)20(24)29)22-14(23-16)8-5-9-21-17(26)12-10-11-6-3-4-7-13(11)30-19(12)28/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide?
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 91948144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).