3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea

C20H26N4O3 — CID 97456455

IUPAC3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2CCN(c3ccccc3)C2)c(OC)n1
InChIInChI=1S/C20H26N4O3/c1-23(13-15-11-12-24(14-15)16-7-5-4-6-8-16)20(25)21-17-9-10-18(26-2)22-19(17)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyVXYNEISWRJSFDQ-HNNXBMFYSA-N
MW370.45 g/mol
LogP3.09
Rot. Bonds6

About 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea

3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 97456455) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
PubChem CID97456455
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2CCN(c3ccccc3)C2)c(OC)n1
InChIInChI=1S/C20H26N4O3/c1-23(13-15-11-12-24(14-15)16-7-5-4-6-8-16)20(25)21-17-9-10-18(26-2)22-19(17)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyVXYNEISWRJSFDQ-HNNXBMFYSA-N
XLogP3.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea (CID 97456455) is 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea is COc1ccc(NC(=O)N(C)C[C@@H]2CCN(c3ccccc3)C2)c(OC)n1.
What is the InChIKey of 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The InChIKey is VXYNEISWRJSFDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-23(13-15-11-12-24(14-15)16-7-5-4-6-8-16)20(25)21-17-9-10-18(26-2)22-19(17)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxy-3-pyridinyl)-1-methyl-1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 97456455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).