1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea

C21H21N7O — CID 151545606

IUPAC1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)N(C)c2ccc3ccccc3n2)n1
InChIInChI=1S/C21H21N7O/c1-14(2)28-13-22-26-20(28)17-9-6-10-18(23-17)25-21(29)27(3)19-12-11-15-7-4-5-8-16(15)24-19/h4-14H,1-3H3,(H,23,25,29)
InChIKeyPZJXLKCIMOAAOX-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.14
Rot. Bonds4

About 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea

1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea (PubChem CID 151545606) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea.

Molecular Properties

Compound Name1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea
PubChem CID151545606
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)N(C)c2ccc3ccccc3n2)n1
InChIInChI=1S/C21H21N7O/c1-14(2)28-13-22-26-20(28)17-9-6-10-18(23-17)25-21(29)27(3)19-12-11-15-7-4-5-8-16(15)24-19/h4-14H,1-3H3,(H,23,25,29)
InChIKeyPZJXLKCIMOAAOX-UHFFFAOYSA-N
XLogP4.14
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea?
The IUPAC name of 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea (CID 151545606) is 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea.
What is the SMILES notation for 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea?
The canonical SMILES for 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea is CC(C)n1cnnc1-c1cccc(NC(=O)N(C)c2ccc3ccccc3n2)n1.
What is the InChIKey of 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea?
The InChIKey is PZJXLKCIMOAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-14(2)28-13-22-26-20(28)17-9-6-10-18(23-17)25-21(29)27(3)19-12-11-15-7-4-5-8-16(15)24-19/h4-14H,1-3H3,(H,23,25,29).
What are the key properties of 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea?
1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea has a molecular weight of 387.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-quinolin-2-ylurea is sourced from PubChem (CID 151545606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).