3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C20H26N6O3S — CID 175544148

IUPAC3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1Cc2cnc(NC3CCCN(S(C)(=O)=O)C3)nc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H26N6O3S/c1-3-24-13-15-12-21-19(22-16-8-7-11-25(14-16)30(2,28)29)23-18(15)26(20(24)27)17-9-5-4-6-10-17/h4-6,9-10,12,16H,3,7-8,11,13-14H2,1-2H3,(H,21,22,23)
InChIKeyOHGOMZIHGOVJHV-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.41
Rot. Bonds5

About 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 175544148) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID175544148
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1Cc2cnc(NC3CCCN(S(C)(=O)=O)C3)nc2N(c2ccccc2)C1=O
InChIInChI=1S/C20H26N6O3S/c1-3-24-13-15-12-21-19(22-16-8-7-11-25(14-16)30(2,28)29)23-18(15)26(20(24)27)17-9-5-4-6-10-17/h4-6,9-10,12,16H,3,7-8,11,13-14H2,1-2H3,(H,21,22,23)
InChIKeyOHGOMZIHGOVJHV-UHFFFAOYSA-N
XLogP2.41
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 175544148) is 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1Cc2cnc(NC3CCCN(S(C)(=O)=O)C3)nc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is OHGOMZIHGOVJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-3-24-13-15-12-21-19(22-16-8-7-11-25(14-16)30(2,28)29)23-18(15)26(20(24)27)17-9-5-4-6-10-17/h4-6,9-10,12,16H,3,7-8,11,13-14H2,1-2H3,(H,21,22,23).
What are the key properties of 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(1-methylsulfonylpiperidin-3-yl)amino]-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 175544148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).