6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C29H31Cl2N3O3 — CID 90271918

IUPAC6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCC(C)N1CCn2c(C(c3cc(Cl)ccc3Cl)C3CCCC3)nc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C29H31Cl2N3O3/c1-18(2)33-14-15-34-25(29(33)36)26(37-17-19-8-4-3-5-9-19)28(35)32-27(34)24(20-10-6-7-11-20)22-16-21(30)12-13-23(22)31/h3-5,8-9,12-13,16,18,20,24H,6-7,10-11,14-15,17H2,1-2H3
InChIKeyWCTOSHIKDALXHC-UHFFFAOYSA-N
MW540.49 g/mol
LogP6.32
Rot. Bonds7

About 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 90271918) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID90271918
Molecular FormulaC29H31Cl2N3O3
Molecular Weight540.49 g/mol
Exact Mass539.17
IUPAC Name6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCC(C)N1CCn2c(C(c3cc(Cl)ccc3Cl)C3CCCC3)nc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C29H31Cl2N3O3/c1-18(2)33-14-15-34-25(29(33)36)26(37-17-19-8-4-3-5-9-19)28(35)32-27(34)24(20-10-6-7-11-20)22-16-21(30)12-13-23(22)31/h3-5,8-9,12-13,16,18,20,24H,6-7,10-11,14-15,17H2,1-2H3
InChIKeyWCTOSHIKDALXHC-UHFFFAOYSA-N
XLogP6.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 90271918) is 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CC(C)N1CCn2c(C(c3cc(Cl)ccc3Cl)C3CCCC3)nc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is WCTOSHIKDALXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-18(2)33-14-15-34-25(29(33)36)26(37-17-19-8-4-3-5-9-19)28(35)32-27(34)24(20-10-6-7-11-20)22-16-21(30)12-13-23(22)31/h3-5,8-9,12-13,16,18,20,24H,6-7,10-11,14-15,17H2,1-2H3.
What are the key properties of 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 540.49 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopentyl-(2,5-dichlorophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 90271918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).