4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C23H21ClN6O3 — CID 25265547

IUPAC4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccon4)n3)cc2C)cc1
InChIInChI=1S/C23H21ClN6O3/c1-13-10-18(27-23-26-12-17(24)21(29-23)28-20-8-9-33-30-20)19(32-3)11-16(13)14-4-6-15(7-5-14)22(31)25-2/h4-12H,1-3H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyXDONQPDXUZGSAB-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.95
Rot. Bonds7

About 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 25265547) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID25265547
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccon4)n3)cc2C)cc1
InChIInChI=1S/C23H21ClN6O3/c1-13-10-18(27-23-26-12-17(24)21(29-23)28-20-8-9-33-30-20)19(32-3)11-16(13)14-4-6-15(7-5-14)22(31)25-2/h4-12H,1-3H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyXDONQPDXUZGSAB-UHFFFAOYSA-N
XLogP4.95
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 25265547) is 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccon4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is XDONQPDXUZGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-13-10-18(27-23-26-12-17(24)21(29-23)28-20-8-9-33-30-20)19(32-3)11-16(13)14-4-6-15(7-5-14)22(31)25-2/h4-12H,1-3H3,(H,25,31)(H2,26,27,28,29,30).
What are the key properties of 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 464.91 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(1,2-oxazol-3-ylamino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25265547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).