1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea

C17H20N6O3 — CID 72915812

IUPAC1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H20N6O3/c1-9(2)18-16(25)19-11-7-5-10(6-8-11)13-20-14-12(22(13)3)15(24)21-17(26)23(14)4/h5-9H,1-4H3,(H2,18,19,25)(H,21,24,26)
InChIKeySMFWIXVZHVVAPT-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.16
Rot. Bonds3

About 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea

1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea (PubChem CID 72915812) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea
PubChem CID72915812
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H20N6O3/c1-9(2)18-16(25)19-11-7-5-10(6-8-11)13-20-14-12(22(13)3)15(24)21-17(26)23(14)4/h5-9H,1-4H3,(H2,18,19,25)(H,21,24,26)
InChIKeySMFWIXVZHVVAPT-UHFFFAOYSA-N
XLogP1.16
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 155515388
methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
CID 16618694
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
2-(methylamino)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119704527
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
1-propan-2-yl-3-(4-propan-2-ylsulfanylphenyl)urea
CID 110774685

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea (CID 72915812) is 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1.
What is the InChIKey of 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea?
The InChIKey is SMFWIXVZHVVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-9(2)18-16(25)19-11-7-5-10(6-8-11)13-20-14-12(22(13)3)15(24)21-17(26)23(14)4/h5-9H,1-4H3,(H2,18,19,25)(H,21,24,26).
What are the key properties of 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea?
1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 356.39 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 72915812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).