1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C17H22N4O3 — CID 4904909

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2ccc(O)cc2)C1
InChIInChI=1S/C17H22N4O3/c1-11(2)20-9-14-15(18-10-20)21(17(24)19-16(14)23)8-7-12-3-5-13(22)6-4-12/h3-6,11,18,22H,7-10H2,1-2H3,(H,19,23,24)
InChIKeyRAYQJKNJTHSUDV-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.08
Rot. Bonds4

About 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4904909) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4904909
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2ccc(O)cc2)C1
InChIInChI=1S/C17H22N4O3/c1-11(2)20-9-14-15(18-10-20)21(17(24)19-16(14)23)8-7-12-3-5-13(22)6-4-12/h3-6,11,18,22H,7-10H2,1-2H3,(H,19,23,24)
InChIKeyRAYQJKNJTHSUDV-UHFFFAOYSA-N
XLogP1.08
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 4904909) is 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2ccc(O)cc2)C1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RAYQJKNJTHSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)20-9-14-15(18-10-20)21(17(24)19-16(14)23)8-7-12-3-5-13(22)6-4-12/h3-6,11,18,22H,7-10H2,1-2H3,(H,19,23,24).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4904909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).