1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea

C21H26N6O2 — CID 68519792

IUPAC1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1
InChIInChI=1S/C21H26N6O2/c1-26(2)9-10-27(15-16-5-4-6-19(11-16)29-3)21(28)25-20-8-7-17(12-22-20)18-13-23-24-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,23,24)(H,22,25,28)
InChIKeyCNQICKRUYCWBEH-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.08
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea

1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 68519792) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea
PubChem CID68519792
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1
InChIInChI=1S/C21H26N6O2/c1-26(2)9-10-27(15-16-5-4-6-19(11-16)29-3)21(28)25-20-8-7-17(12-22-20)18-13-23-24-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,23,24)(H,22,25,28)
InChIKeyCNQICKRUYCWBEH-UHFFFAOYSA-N
XLogP3.08
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea (CID 68519792) is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea is COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is CNQICKRUYCWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-26(2)9-10-27(15-16-5-4-6-19(11-16)29-3)21(28)25-20-8-7-17(12-22-20)18-13-23-24-14-18/h4-8,11-14H,9-10,15H2,1-3H3,(H,23,24)(H,22,25,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea?
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[5-(1H-pyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 68519792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).