1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione

C21H26ClN5O3 — CID 76821185

IUPAC1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H26ClN5O3/c1-13(2)27-20(28)25-19(24-17-9-10-18(23-11-17)30-14(3)4)26(21(27)29)12-15-5-7-16(22)8-6-15/h5-11,13-14,19,24H,12H2,1-4H3,(H,25,28)
InChIKeyZWURMABFJCGZPA-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.27
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821185) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione
PubChem CID76821185
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H26ClN5O3/c1-13(2)27-20(28)25-19(24-17-9-10-18(23-11-17)30-14(3)4)26(21(27)29)12-15-5-7-16(22)8-6-15/h5-11,13-14,19,24H,12H2,1-4H3,(H,25,28)
InChIKeyZWURMABFJCGZPA-UHFFFAOYSA-N
XLogP4.27
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione (CID 76821185) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione is CC(C)Oc1ccc(NC2NC(=O)N(C(C)C)C(=O)N2Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione?
The InChIKey is ZWURMABFJCGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-13(2)27-20(28)25-19(24-17-9-10-18(23-11-17)30-14(3)4)26(21(27)29)12-15-5-7-16(22)8-6-15/h5-11,13-14,19,24H,12H2,1-4H3,(H,25,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione has a molecular weight of 431.92 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[(6-propan-2-yloxy-3-pyridinyl)amino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).