4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C19H20F3N9O3 — CID 135491785

IUPAC4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESNc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34)
InChIKeyAWYPXHGWECVZMX-UHFFFAOYSA-N
MW479.42 g/mol
LogP0.62
Rot. Bonds9

About 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 135491785) has the molecular formula C19H20F3N9O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID135491785
Molecular FormulaC19H20F3N9O3
Molecular Weight479.42 g/mol
Exact Mass479.16
IUPAC Name4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESNc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34)
InChIKeyAWYPXHGWECVZMX-UHFFFAOYSA-N
XLogP0.62
TPSA198.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 135491785) is 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide is Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCc3nn[nH]n3)cc2)c(=O)[nH]1.
What is the InChIKey of 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is AWYPXHGWECVZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34).
What are the key properties of 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 479.42 g/mol, XLogP of 0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2-oxohexan-3-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 135491785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).