1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

C21H29N5O2S — CID 143633340

IUPAC1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1-21(2,3)25-20(27)23-16-7-5-15(6-8-16)19-22-17(14-29-4)13-18(24-19)26-9-11-28-12-10-26/h5-8,13H,9-12,14H2,1-4H3,(H2,23,25,27)
InChIKeyNQTBKDMVTRRRFS-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.76
Rot. Bonds5

About 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea

1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 143633340) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
PubChem CID143633340
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1-21(2,3)25-20(27)23-16-7-5-15(6-8-16)19-22-17(14-29-4)13-18(24-19)26-9-11-28-12-10-26/h5-8,13H,9-12,14H2,1-4H3,(H2,23,25,27)
InChIKeyNQTBKDMVTRRRFS-UHFFFAOYSA-N
XLogP3.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
[1-[[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamoyl]pyrrolidin-3-yl]-oxosulfanium
CID 143633333
6-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]pyridine-3-carboxamide
CID 143742093
formamide;4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)aniline
CID 143633375
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
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
1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181960
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633276
1-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 143633252
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 143633340) is 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is CSCc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)n1.
What is the InChIKey of 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The InChIKey is NQTBKDMVTRRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-21(2,3)25-20(27)23-16-7-5-15(6-8-16)19-22-17(14-29-4)13-18(24-19)26-9-11-28-12-10-26/h5-8,13H,9-12,14H2,1-4H3,(H2,23,25,27).
What are the key properties of 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 415.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 143633340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).