9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

C22H25N5O3 — CID 10179572

IUPAC9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1ccccc1C(O)CN1CC(C)(C)Cn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C22H25N5O3/c1-22(2)12-26(11-18(28)15-6-4-5-7-19(15)30-3)21-25-17(10-20(29)27(21)13-22)16-8-9-23-14-24-16/h4-10,14,18,28H,11-13H2,1-3H3
InChIKeyVVIMLOSLZIERMY-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.29
Rot. Bonds5

About 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 10179572) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID10179572
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1ccccc1C(O)CN1CC(C)(C)Cn2c1nc(-c1ccncn1)cc2=O
InChIInChI=1S/C22H25N5O3/c1-22(2)12-26(11-18(28)15-6-4-5-7-19(15)30-3)21-25-17(10-20(29)27(21)13-22)16-8-9-23-14-24-16/h4-10,14,18,28H,11-13H2,1-3H3
InChIKeyVVIMLOSLZIERMY-UHFFFAOYSA-N
XLogP2.29
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (CID 10179572) is 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is COc1ccccc1C(O)CN1CC(C)(C)Cn2c1nc(-c1ccncn1)cc2=O.
What is the InChIKey of 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is VVIMLOSLZIERMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2)12-26(11-18(28)15-6-4-5-7-19(15)30-3)21-25-17(10-20(29)27(21)13-22)16-8-9-23-14-24-16/h4-10,14,18,28H,11-13H2,1-3H3.
What are the key properties of 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10179572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).