1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione

C22H22ClN5O3 — CID 121295468

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc3nc(C(C)C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClN5O3/c1-4-27-21(29)26-20(28(22(27)30)12-14-5-7-15(23)8-6-14)24-16-9-10-17-18(11-16)31-19(25-17)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26,29)
InChIKeyVBMLVOYQNOZDNL-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.13
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione (PubChem CID 121295468) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione
PubChem CID121295468
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione
SMILESCCn1c(=O)nc(Nc2ccc3nc(C(C)C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClN5O3/c1-4-27-21(29)26-20(28(22(27)30)12-14-5-7-15(23)8-6-14)24-16-9-10-17-18(11-16)31-19(25-17)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26,29)
InChIKeyVBMLVOYQNOZDNL-UHFFFAOYSA-N
XLogP4.13
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578736
1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578869
1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
CID 118945477
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 58578500
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
CID 86689084
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
N-[4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 130279147
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione
CID 118945559
3-[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 118945204

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione (CID 121295468) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione is CCn1c(=O)nc(Nc2ccc3nc(C(C)C)oc3c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione?
The InChIKey is VBMLVOYQNOZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-4-27-21(29)26-20(28(22(27)30)12-14-5-7-15(23)8-6-14)24-16-9-10-17-18(11-16)31-19(25-17)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione has a molecular weight of 439.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-[(2-propan-2-yl-1,3-benzoxazol-6-yl)amino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 121295468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).