1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea

C20H29N5O5S — CID 59379875

IUPAC1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)Nc1ccc(-c2nc(CS(C)(O)O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H29N5O5S/c1-14(12-26)21-20(27)23-16-5-3-15(4-6-16)19-22-17(13-31(2,28)29)11-18(24-19)25-7-9-30-10-8-25/h3-6,11,14,26,28-29H,7-10,12-13H2,1-2H3,(H2,21,23,27)
InChIKeyFSLMJNICTITHLU-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.36
Rot. Bonds7

About 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea

1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea (PubChem CID 59379875) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
PubChem CID59379875
Molecular FormulaC20H29N5O5S
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC Name1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)Nc1ccc(-c2nc(CS(C)(O)O)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H29N5O5S/c1-14(12-26)21-20(27)23-16-5-3-15(4-6-16)19-22-17(13-31(2,28)29)11-18(24-19)25-7-9-30-10-8-25/h3-6,11,14,26,28-29H,7-10,12-13H2,1-2H3,(H2,21,23,27)
InChIKeyFSLMJNICTITHLU-UHFFFAOYSA-N
XLogP2.36
TPSA140.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
CID 59535912
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 70865129
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea (CID 59379875) is 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea is CC(CO)NC(=O)Nc1ccc(-c2nc(CS(C)(O)O)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea?
The InChIKey is FSLMJNICTITHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S/c1-14(12-26)21-20(27)23-16-5-3-15(4-6-16)19-22-17(13-31(2,28)29)11-18(24-19)25-7-9-30-10-8-25/h3-6,11,14,26,28-29H,7-10,12-13H2,1-2H3,(H2,21,23,27).
What are the key properties of 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea?
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea has a molecular weight of 451.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 59379875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).