1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea

C20H20ClN5O2S — CID 88918816

IUPAC1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1NCCO
InChIInChI=1S/C20H20ClN5O2S/c1-29-16-17(21)25-18(26-19(16)22-11-12-27)13-7-9-15(10-8-13)24-20(28)23-14-5-3-2-4-6-14/h2-10,27H,11-12H2,1H3,(H,22,25,26)(H2,23,24,28)
InChIKeyOGIRTVFKUWYVHH-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.57
Rot. Bonds7

About 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea

1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea (PubChem CID 88918816) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
PubChem CID88918816
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1NCCO
InChIInChI=1S/C20H20ClN5O2S/c1-29-16-17(21)25-18(26-19(16)22-11-12-27)13-7-9-15(10-8-13)24-20(28)23-14-5-3-2-4-6-14/h2-10,27H,11-12H2,1H3,(H,22,25,26)(H2,23,24,28)
InChIKeyOGIRTVFKUWYVHH-UHFFFAOYSA-N
XLogP4.57
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
CID 88918912
1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea
CID 88918904
2-[[6-chloro-2-(1H-indazol-4-yl)-5-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 88918888
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
CID 88918742
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42809310
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
2-[(2-phenylquinazolin-4-yl)amino]ethanol;hydrochloride
CID 2789481
1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
CID 118711316
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
1-[4-[4-amino-6-[1-(2-chlorophenyl)sulfonylcyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 70273732
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea (CID 88918816) is 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1NCCO.
What is the InChIKey of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea?
The InChIKey is OGIRTVFKUWYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-29-16-17(21)25-18(26-19(16)22-11-12-27)13-7-9-15(10-8-13)24-20(28)23-14-5-3-2-4-6-14/h2-10,27H,11-12H2,1H3,(H,22,25,26)(H2,23,24,28).
What are the key properties of 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea?
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea has a molecular weight of 429.93 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 88918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).