1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea

C16H21Cl2N7O3 — CID 44523023

IUPAC1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea
SMILESCNC(=O)NC1=NC(C)(C)N(OCc2ccc(Cl)c(Cl)c2)C(NC(=O)NC)=N1
InChIInChI=1S/C16H21Cl2N7O3/c1-16(2)24-12(22-14(26)19-3)21-13(23-15(27)20-4)25(16)28-8-9-5-6-10(17)11(18)7-9/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23,24,26,27)
InChIKeyOGZRZPUNWBLBPS-UHFFFAOYSA-N
MW430.30 g/mol
LogP2.05
Rot. Bonds3

About 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea

1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea (PubChem CID 44523023) has the molecular formula C16H21Cl2N7O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea
PubChem CID44523023
Molecular FormulaC16H21Cl2N7O3
Molecular Weight430.30 g/mol
Exact Mass429.11
IUPAC Name1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea
SMILESCNC(=O)NC1=NC(C)(C)N(OCc2ccc(Cl)c(Cl)c2)C(NC(=O)NC)=N1
InChIInChI=1S/C16H21Cl2N7O3/c1-16(2)24-12(22-14(26)19-3)21-13(23-15(27)20-4)25(16)28-8-9-5-6-10(17)11(18)7-9/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23,24,26,27)
InChIKeyOGZRZPUNWBLBPS-UHFFFAOYSA-N
XLogP2.05
TPSA119.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea (CID 44523023) is 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea is CNC(=O)NC1=NC(C)(C)N(OCc2ccc(Cl)c(Cl)c2)C(NC(=O)NC)=N1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea?
The InChIKey is OGZRZPUNWBLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N7O3/c1-16(2)24-12(22-14(26)19-3)21-13(23-15(27)20-4)25(16)28-8-9-5-6-10(17)11(18)7-9/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23,24,26,27).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea?
1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea has a molecular weight of 430.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-4-(methylcarbamoylamino)-1,3,5-triazin-2-yl]-3-methylurea is sourced from PubChem (CID 44523023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).