1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H26ClN5O2 — CID 18425449

IUPAC1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc2N1Cc1ccccc1
InChIInChI=1S/C25H26ClN5O2/c26-21-8-4-5-9-22(21)30-16-18-14-27-24(28-19-10-12-20(32)13-11-19)29-23(18)31(25(30)33)15-17-6-2-1-3-7-17/h1-9,14,19-20,32H,10-13,15-16H2,(H,27,28,29)
InChIKeyBEXWPOHTACLQTO-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.99
Rot. Bonds5

About 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18425449) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18425449
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc2N1Cc1ccccc1
InChIInChI=1S/C25H26ClN5O2/c26-21-8-4-5-9-22(21)30-16-18-14-27-24(28-19-10-12-20(32)13-11-19)29-23(18)31(25(30)33)15-17-6-2-1-3-7-17/h1-9,14,19-20,32H,10-13,15-16H2,(H,27,28,29)
InChIKeyBEXWPOHTACLQTO-UHFFFAOYSA-N
XLogP4.99
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18425449) is 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is O=C1N(c2ccccc2Cl)Cc2cnc(NC3CCC(O)CC3)nc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BEXWPOHTACLQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c26-21-8-4-5-9-22(21)30-16-18-14-27-24(28-19-10-12-20(32)13-11-19)29-23(18)31(25(30)33)15-17-6-2-1-3-7-17/h1-9,14,19-20,32H,10-13,15-16H2,(H,27,28,29).
What are the key properties of 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 463.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18425449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).