1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea

C15H22N4O3 — CID 97076924

IUPAC1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESO=C(NC[C@@H]1CCOCO1)Nc1cccnc1N1CCCC1
InChIInChI=1S/C15H22N4O3/c20-15(17-10-12-5-9-21-11-22-12)18-13-4-3-6-16-14(13)19-7-1-2-8-19/h3-4,6,12H,1-2,5,7-11H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyQRKLJRFQWWUEQI-LBPRGKRZSA-N
MW306.37 g/mol
LogP1.57
Rot. Bonds4

About 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea

1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 97076924) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID97076924
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESO=C(NC[C@@H]1CCOCO1)Nc1cccnc1N1CCCC1
InChIInChI=1S/C15H22N4O3/c20-15(17-10-12-5-9-21-11-22-12)18-13-4-3-6-16-14(13)19-7-1-2-8-19/h3-4,6,12H,1-2,5,7-11H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyQRKLJRFQWWUEQI-LBPRGKRZSA-N
XLogP1.57
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea with MolForge

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Related Compounds

2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
1-[(5-methylpyrimidin-2-yl)methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 126839726
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 111573124
1-(2,2-diphenylethyl)-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 112829342
1-buta-2,3-dienyl-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 126841002
1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572
N-(oxolan-2-ylmethyl)-1-[3-(thiophene-3-carbonylamino)-2-pyridinyl]piperidine-4-carboxamide
CID 50842591
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-N-(2-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 95273188
N-(oxan-4-yl)-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676380
3-(oxolan-3-ylmethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743585
1-(2-pyrrolidin-1-yl-3-pyridinyl)-3-[[1-(1,2,4-triazol-1-yl)cyclopropyl]methyl]urea
CID 167843937

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea (CID 97076924) is 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea is O=C(NC[C@@H]1CCOCO1)Nc1cccnc1N1CCCC1.
What is the InChIKey of 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is QRKLJRFQWWUEQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-15(17-10-12-5-9-21-11-22-12)18-13-4-3-6-16-14(13)19-7-1-2-8-19/h3-4,6,12H,1-2,5,7-11H2,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 306.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 97076924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).