2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide

C20H16FN5O2 — CID 1088052

IUPAC2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN5O2/c1-11-17(18(27)24-14-9-7-13(21)8-10-14)12(2)23-19(22-11)26-20-25-15-5-3-4-6-16(15)28-20/h3-10H,1-2H3,(H,24,27)(H,22,23,25,26)
InChIKeyAKJSSZSEYAYGSF-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.37
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 1088052) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID1088052
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN5O2/c1-11-17(18(27)24-14-9-7-13(21)8-10-14)12(2)23-19(22-11)26-20-25-15-5-3-4-6-16(15)28-20/h3-10H,1-2H3,(H,24,27)(H,22,23,25,26)
InChIKeyAKJSSZSEYAYGSF-UHFFFAOYSA-N
XLogP4.37
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide (CID 1088052) is 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is AKJSSZSEYAYGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-11-17(18(27)24-14-9-7-13(21)8-10-14)12(2)23-19(22-11)26-20-25-15-5-3-4-6-16(15)28-20/h3-10H,1-2H3,(H,24,27)(H,22,23,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 377.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 1088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).