1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea

C22H30N6O5 — CID 74577922

IUPAC1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC2OC(CO)C(O)C2N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H30N6O5/c1-32-16-5-2-4-15(12-16)26-22(31)25-13-17-19(20(30)18(14-29)33-17)27-8-10-28(11-9-27)21-23-6-3-7-24-21/h2-7,12,17-20,29-30H,8-11,13-14H2,1H3,(H2,25,26,31)
InChIKeyKZKPHQTZKRWEDO-UHFFFAOYSA-N
MW458.52 g/mol
LogP-0.08
Rot. Bonds7

About 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 74577922) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID74577922
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCC2OC(CO)C(O)C2N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H30N6O5/c1-32-16-5-2-4-15(12-16)26-22(31)25-13-17-19(20(30)18(14-29)33-17)27-8-10-28(11-9-27)21-23-6-3-7-24-21/h2-7,12,17-20,29-30H,8-11,13-14H2,1H3,(H2,25,26,31)
InChIKeyKZKPHQTZKRWEDO-UHFFFAOYSA-N
XLogP-0.08
TPSA132.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 28962064
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118812
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 162796958
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118779
1-(3-chlorophenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 74578190
1-(3,5-dimethoxyphenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]urea
CID 74578491
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 162809083
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea;hydrochloride
CID 146118645
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (CID 74577922) is 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCC2OC(CO)C(O)C2N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is KZKPHQTZKRWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-32-16-5-2-4-15(12-16)26-22(31)25-13-17-19(20(30)18(14-29)33-17)27-8-10-28(11-9-27)21-23-6-3-7-24-21/h2-7,12,17-20,29-30H,8-11,13-14H2,1H3,(H2,25,26,31).
What are the key properties of 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 458.52 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 74577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).