6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C18H24N4O2 — CID 7659940

IUPAC6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(C)c2C)C1
InChIInChI=1S/C18H24N4O2/c1-5-12(3)21-9-14-16(19-10-21)22(18(24)20-17(14)23)15-8-6-7-11(2)13(15)4/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,23,24)/t12-/m0/s1
InChIKeyJMOSQPGGBIIJND-LBPRGKRZSA-N
MW328.42 g/mol
LogP2.13
Rot. Bonds3

About 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7659940) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7659940
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(C)c2C)C1
InChIInChI=1S/C18H24N4O2/c1-5-12(3)21-9-14-16(19-10-21)22(18(24)20-17(14)23)15-8-6-7-11(2)13(15)4/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,23,24)/t12-/m0/s1
InChIKeyJMOSQPGGBIIJND-LBPRGKRZSA-N
XLogP2.13
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7659940) is 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is CC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(C)c2C)C1.
What is the InChIKey of 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JMOSQPGGBIIJND-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-5-12(3)21-9-14-16(19-10-21)22(18(24)20-17(14)23)15-8-6-7-11(2)13(15)4/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,23,24)/t12-/m0/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 328.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7659940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).