(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C19H16N4O4 — CID 29132353

IUPAC(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2
InChIInChI=1S/C19H16N4O4/c1-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-6-5-9-13(10-11)27-12-7-3-2-4-8-12/h2-10,15H,1H3,(H2,20,21,25)(H,22,24,26)/t15-/m0/s1
InChIKeyPJKAXTXBZQRUKZ-HNNXBMFYSA-N
MW364.36 g/mol
LogP2.09
Rot. Bonds3

About (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione

(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 29132353) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID29132353
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2
InChIInChI=1S/C19H16N4O4/c1-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-6-5-9-13(10-11)27-12-7-3-2-4-8-12/h2-10,15H,1H3,(H2,20,21,25)(H,22,24,26)/t15-/m0/s1
InChIKeyPJKAXTXBZQRUKZ-HNNXBMFYSA-N
XLogP2.09
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 29132353) is (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2.
What is the InChIKey of (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is PJKAXTXBZQRUKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-6-5-9-13(10-11)27-12-7-3-2-4-8-12/h2-10,15H,1H3,(H2,20,21,25)(H,22,24,26)/t15-/m0/s1.
What are the key properties of (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
(5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 364.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-(3-phenoxyphenyl)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 29132353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).