5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C22H23N5O2 — CID 66659849

IUPAC5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C22H23N5O2/c1-13-12-23-20(25-15-7-5-14(6-8-15)22(2,3)4)27-19(13)24-16-9-10-18-17(11-16)26-21(28)29-18/h5-12H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyWCXUFVFHPMYAGW-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.00
Rot. Bonds4

About 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659849) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659849
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C22H23N5O2/c1-13-12-23-20(25-15-7-5-14(6-8-15)22(2,3)4)27-19(13)24-16-9-10-18-17(11-16)26-21(28)29-18/h5-12H,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyWCXUFVFHPMYAGW-UHFFFAOYSA-N
XLogP5.00
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
5-[[2-[(5-bromo-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659462
5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370
5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930
5-[[2-(2,3-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46850954
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659849) is 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is WCXUFVFHPMYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-13-12-23-20(25-15-7-5-14(6-8-15)22(2,3)4)27-19(13)24-16-9-10-18-17(11-16)26-21(28)29-18/h5-12H,1-4H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 389.46 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).