1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea

C23H22N6O4 — CID 71004511

IUPAC1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc4oc(=O)[nH]c4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H22N6O4/c1-14-13-24-20(28-21(14)29-8-10-32-11-9-29)15-2-4-16(5-3-15)25-22(30)26-17-6-7-19-18(12-17)27-23(31)33-19/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyMRDVSQHKCAFLDH-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.37
Rot. Bonds4

About 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea

1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea (PubChem CID 71004511) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea
PubChem CID71004511
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc4oc(=O)[nH]c4c3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H22N6O4/c1-14-13-24-20(28-21(14)29-8-10-32-11-9-29)15-2-4-16(5-3-15)25-22(30)26-17-6-7-19-18(12-17)27-23(31)33-19/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H2,25,26,30)
InChIKeyMRDVSQHKCAFLDH-UHFFFAOYSA-N
XLogP3.37
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 71004494
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 67297298
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87343885
2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 154265658
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 37162940
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
5-[[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659864
1-ethyl-3-[4-[7-(5-methyl-6-oxo-1H-pyridin-2-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67177064
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea (CID 71004511) is 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea is Cc1cnc(-c2ccc(NC(=O)Nc3ccc4oc(=O)[nH]c4c3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea?
The InChIKey is MRDVSQHKCAFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14-13-24-20(28-21(14)29-8-10-32-11-9-29)15-2-4-16(5-3-15)25-22(30)26-17-6-7-19-18(12-17)27-23(31)33-19/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H2,25,26,30).
What are the key properties of 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea?
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea has a molecular weight of 446.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 71004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).