1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea

C22H24N6O2S2 — CID 143633276

IUPAC1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(CSc3nccs3)cc(N3CCOCC3)n2)cc1)NC1CC1
InChIInChI=1S/C22H24N6O2S2/c29-21(26-17-5-6-17)25-16-3-1-15(2-4-16)20-24-18(14-32-22-23-7-12-31-22)13-19(27-20)28-8-10-30-11-9-28/h1-4,7,12-13,17H,5-6,8-11,14H2,(H2,25,26,29)
InChIKeySAZYMDRPYRJNQI-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.01
Rot. Bonds7

About 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 143633276) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
PubChem CID143633276
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2nc(CSc3nccs3)cc(N3CCOCC3)n2)cc1)NC1CC1
InChIInChI=1S/C22H24N6O2S2/c29-21(26-17-5-6-17)25-16-3-1-15(2-4-16)20-24-18(14-32-22-23-7-12-31-22)13-19(27-20)28-8-10-30-11-9-28/h1-4,7,12-13,17H,5-6,8-11,14H2,(H2,25,26,29)
InChIKeySAZYMDRPYRJNQI-UHFFFAOYSA-N
XLogP4.01
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-[(3-oxopiperazin-1-yl)methyl]pyrimidin-2-yl]phenyl]urea
CID 143632981
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
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-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
CID 143633333
1-cyclopropyl-3-[4-[4-[1-(1-cyclopropylprop-2-enylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 174603803
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-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea (CID 143633276) is 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(CSc3nccs3)cc(N3CCOCC3)n2)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is SAZYMDRPYRJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c29-21(26-17-5-6-17)25-16-3-1-15(2-4-16)20-24-18(14-32-22-23-7-12-31-22)13-19(27-20)28-8-10-30-11-9-28/h1-4,7,12-13,17H,5-6,8-11,14H2,(H2,25,26,29).
What are the key properties of 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 468.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 143633276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).