1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

C20H26ClN5O2 — CID 89181960

IUPAC1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCc1c(Cl)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)nc1N1CCOCC1
InChIInChI=1S/C20H26ClN5O2/c1-13-16(21)23-17(24-18(13)26-9-11-28-12-10-26)14-5-7-15(8-6-14)22-19(27)25-20(2,3)4/h5-8H,9-12H2,1-4H3,(H2,22,25,27)
InChIKeyIHWGFVUQDGMWSJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.86
Rot. Bonds3

About 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 89181960) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID89181960
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCc1c(Cl)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)nc1N1CCOCC1
InChIInChI=1S/C20H26ClN5O2/c1-13-16(21)23-17(24-18(13)26-9-11-28-12-10-26)14-5-7-15(8-6-14)22-19(27)25-20(2,3)4/h5-8H,9-12H2,1-4H3,(H2,22,25,27)
InChIKeyIHWGFVUQDGMWSJ-UHFFFAOYSA-N
XLogP3.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181870
1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89181843
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
4-[[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-fluorophenyl]carbamoylamino]benzamide
CID 89181968
4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)aniline
CID 89181841
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-ethylurea
CID 89181872
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (CID 89181960) is 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is Cc1c(Cl)nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is IHWGFVUQDGMWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-13-16(21)23-17(24-18(13)26-9-11-28-12-10-26)14-5-7-15(8-6-14)22-19(27)25-20(2,3)4/h5-8H,9-12H2,1-4H3,(H2,22,25,27).
What are the key properties of 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 403.91 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 89181960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).