1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea

C18H27N7O3S — CID 166969747

IUPAC1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea
SMILESCC1CC(NCCNS(C)(=O)=O)NC(NC(=O)Nc2ccc3ccccc3n2)N1
InChIInChI=1S/C18H27N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,12,16-17,19-21,23H,9-11H2,1-2H3,(H2,22,24,25,26)
InChIKeyMVEXNQBMDJAYOL-UHFFFAOYSA-N
MW421.53 g/mol
LogP0.08
Rot. Bonds7

About 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea

1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea (PubChem CID 166969747) has the molecular formula C18H27N7O3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea.

Molecular Properties

Compound Name1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea
PubChem CID166969747
Molecular FormulaC18H27N7O3S
Molecular Weight421.53 g/mol
Exact Mass421.19
IUPAC Name1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea
SMILESCC1CC(NCCNS(C)(=O)=O)NC(NC(=O)Nc2ccc3ccccc3n2)N1
InChIInChI=1S/C18H27N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,12,16-17,19-21,23H,9-11H2,1-2H3,(H2,22,24,25,26)
InChIKeyMVEXNQBMDJAYOL-UHFFFAOYSA-N
XLogP0.08
TPSA136.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea?
The IUPAC name of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea (CID 166969747) is 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea.
What is the SMILES notation for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea?
The canonical SMILES for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea is CC1CC(NCCNS(C)(=O)=O)NC(NC(=O)Nc2ccc3ccccc3n2)N1.
What is the InChIKey of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea?
The InChIKey is MVEXNQBMDJAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3S/c1-12-11-16(19-9-10-20-29(2,27)28)23-17(21-12)25-18(26)24-15-8-7-13-5-3-4-6-14(13)22-15/h3-8,12,16-17,19-21,23H,9-11H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea?
1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea has a molecular weight of 421.53 g/mol, XLogP of 0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 166969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).