7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione

C21H22ClN5O4 — CID 155883533

IUPAC7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione
SMILESCC1=CC(=O)NC2CCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)N12
InChIInChI=1S/C21H22ClN5O4/c1-12-8-18(28)23-17-6-7-26(21(29)27(12)17)10-19-24-20(25-31-19)14-9-16(30-11-14)13-2-4-15(22)5-3-13/h2-5,8,14,16-17H,6-7,9-11H2,1H3,(H,23,28)/t14-,16+,17?/m0/s1
InChIKeyHOINREBNWRHIQJ-NOYLFRNESA-N
MW443.89 g/mol
LogP2.96
Rot. Bonds4

About 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione

7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione (PubChem CID 155883533) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione.

Molecular Properties

Compound Name7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione
PubChem CID155883533
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione
SMILESCC1=CC(=O)NC2CCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)N12
InChIInChI=1S/C21H22ClN5O4/c1-12-8-18(28)23-17-6-7-26(21(29)27(12)17)10-19-24-20(25-31-19)14-9-16(30-11-14)13-2-4-15(22)5-3-13/h2-5,8,14,16-17H,6-7,9-11H2,1H3,(H,23,28)/t14-,16+,17?/m0/s1
InChIKeyHOINREBNWRHIQJ-NOYLFRNESA-N
XLogP2.96
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione?
The IUPAC name of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione (CID 155883533) is 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione.
What is the SMILES notation for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione?
The canonical SMILES for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione is CC1=CC(=O)NC2CCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)N12.
What is the InChIKey of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione?
The InChIKey is HOINREBNWRHIQJ-NOYLFRNESA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-12-8-18(28)23-17-6-7-26(21(29)27(12)17)10-19-24-20(25-31-19)14-9-16(30-11-14)13-2-4-15(22)5-3-13/h2-5,8,14,16-17H,6-7,9-11H2,1H3,(H,23,28)/t14-,16+,17?/m0/s1.
What are the key properties of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione?
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione has a molecular weight of 443.89 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione is sourced from PubChem (CID 155883533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).