1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C23H29N7O3S — CID 143633252

IUPAC1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc(-c3nc(CSCCO)cc(N4CCOCC4)n3)cc2)cn1
InChIInChI=1S/C23H29N7O3S/c1-29-15-17(14-25-29)13-24-23(32)27-19-4-2-18(3-5-19)22-26-20(16-34-11-8-31)12-21(28-22)30-6-9-33-10-7-30/h2-5,12,14-15,31H,6-11,13,16H2,1H3,(H2,24,27,32)
InChIKeyBMQXVUKKGLTCSJ-UHFFFAOYSA-N
MW483.60 g/mol
LogP2.26
Rot. Bonds9

About 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 143633252) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID143633252
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2ccc(-c3nc(CSCCO)cc(N4CCOCC4)n3)cc2)cn1
InChIInChI=1S/C23H29N7O3S/c1-29-15-17(14-25-29)13-24-23(32)27-19-4-2-18(3-5-19)22-26-20(16-34-11-8-31)12-21(28-22)30-6-9-33-10-7-30/h2-5,12,14-15,31H,6-11,13,16H2,1H3,(H2,24,27,32)
InChIKeyBMQXVUKKGLTCSJ-UHFFFAOYSA-N
XLogP2.26
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 88850973
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
6-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]pyridine-3-carboxamide
CID 143742093
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
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
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633276
1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 70305425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 143633252) is 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2ccc(-c3nc(CSCCO)cc(N4CCOCC4)n3)cc2)cn1.
What is the InChIKey of 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is BMQXVUKKGLTCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-29-15-17(14-25-29)13-24-23(32)27-19-4-2-18(3-5-19)22-26-20(16-34-11-8-31)12-21(28-22)30-6-9-33-10-7-30/h2-5,12,14-15,31H,6-11,13,16H2,1H3,(H2,24,27,32).
What are the key properties of 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 483.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 143633252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).