2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide

C19H22FN7O4 — CID 90634305

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)n(C)c1=O
InChIInChI=1S/C19H22FN7O4/c1-25-16-15(17(29)26(2)19(25)30)27(10-23-16)9-14(28)24-12-3-5-13(6-4-12)31-18-21-7-11(20)8-22-18/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,24,28)
InChIKeySLGAVBPMMNXWME-UHFFFAOYSA-N
MW431.43 g/mol
LogP-0.13
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide (PubChem CID 90634305) has the molecular formula C19H22FN7O4 and a molecular weight of 431.43 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
PubChem CID90634305
Molecular FormulaC19H22FN7O4
Molecular Weight431.43 g/mol
Exact Mass431.17
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)n(C)c1=O
InChIInChI=1S/C19H22FN7O4/c1-25-16-15(17(29)26(2)19(25)30)27(10-23-16)9-14(28)24-12-3-5-13(6-4-12)31-18-21-7-11(20)8-22-18/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,24,28)
InChIKeySLGAVBPMMNXWME-UHFFFAOYSA-N
XLogP-0.13
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide (CID 90634305) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide?
The InChIKey is SLGAVBPMMNXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O4/c1-25-16-15(17(29)26(2)19(25)30)27(10-23-16)9-14(28)24-12-3-5-13(6-4-12)31-18-21-7-11(20)8-22-18/h7-8,10,12-13H,3-6,9H2,1-2H3,(H,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide has a molecular weight of 431.43 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide is sourced from PubChem (CID 90634305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).