N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide

C25H27ClN6O3 — CID 23647891

IUPACN-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(Cl)c1)O2
InChIInChI=1S/C25H27ClN6O3/c1-4-18-21(22(27)31-24(28)30-18)15-8-9-20-19(12-15)32(11-10-29-14(2)33)23(34)25(3,35-20)16-6-5-7-17(26)13-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,29,33)(H4,27,28,30,31)
InChIKeyGSVXELNDGOHLPO-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.30
Rot. Bonds6

About N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide

N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 23647891) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
PubChem CID23647891
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC NameN-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(Cl)c1)O2
InChIInChI=1S/C25H27ClN6O3/c1-4-18-21(22(27)31-24(28)30-18)15-8-9-20-19(12-15)32(11-10-29-14(2)33)23(34)25(3,35-20)16-6-5-7-17(26)13-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,29,33)(H4,27,28,30,31)
InChIKeyGSVXELNDGOHLPO-UHFFFAOYSA-N
XLogP3.30
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide (CID 23647891) is N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(Cl)c1)O2.
What is the InChIKey of N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide?
The InChIKey is GSVXELNDGOHLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-4-18-21(22(27)31-24(28)30-18)15-8-9-20-19(12-15)32(11-10-29-14(2)33)23(34)25(3,35-20)16-6-5-7-17(26)13-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,29,33)(H4,27,28,30,31).
What are the key properties of N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide?
N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide has a molecular weight of 494.98 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chlorophenyl)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).