1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea

C18H29N5O2 — CID 94028546

IUPAC1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea
SMILESCC[C@@H](CNC(=O)Nc1ccc(N2CCOCC2)nc1)N1CCCC1
InChIInChI=1S/C18H29N5O2/c1-2-16(22-7-3-4-8-22)14-20-18(24)21-15-5-6-17(19-13-15)23-9-11-25-12-10-23/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyIKPJUDOXSMDDSN-INIZCTEOSA-N
MW347.46 g/mol
LogP1.91
Rot. Bonds6

About 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea

1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea (PubChem CID 94028546) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea.

Molecular Properties

Compound Name1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea
PubChem CID94028546
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea
SMILESCC[C@@H](CNC(=O)Nc1ccc(N2CCOCC2)nc1)N1CCCC1
InChIInChI=1S/C18H29N5O2/c1-2-16(22-7-3-4-8-22)14-20-18(24)21-15-5-6-17(19-13-15)23-9-11-25-12-10-23/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyIKPJUDOXSMDDSN-INIZCTEOSA-N
XLogP1.91
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea?
The IUPAC name of 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea (CID 94028546) is 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea.
What is the SMILES notation for 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea?
The canonical SMILES for 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea is CC[C@@H](CNC(=O)Nc1ccc(N2CCOCC2)nc1)N1CCCC1.
What is the InChIKey of 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea?
The InChIKey is IKPJUDOXSMDDSN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-16(22-7-3-4-8-22)14-20-18(24)21-15-5-6-17(19-13-15)23-9-11-25-12-10-23/h5-6,13,16H,2-4,7-12,14H2,1H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea?
1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea has a molecular weight of 347.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-morpholin-4-yl-3-pyridinyl)-3-[(2S)-2-pyrrolidin-1-ylbutyl]urea is sourced from PubChem (CID 94028546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).