[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate

C17H28N4O4 — CID 155191200

IUPAC[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate
SMILESCC(C)(OC=O)C(N)C1CCC(Oc2cc(NCCO)ncn2)CC1
InChIInChI=1S/C17H28N4O4/c1-17(2,24-11-23)16(18)12-3-5-13(6-4-12)25-15-9-14(19-7-8-22)20-10-21-15/h9-13,16,22H,3-8,18H2,1-2H3,(H,19,20,21)
InChIKeyYPVNDGCGXSSMMN-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.10
Rot. Bonds9

About [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate

[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate (PubChem CID 155191200) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate
PubChem CID155191200
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate
SMILESCC(C)(OC=O)C(N)C1CCC(Oc2cc(NCCO)ncn2)CC1
InChIInChI=1S/C17H28N4O4/c1-17(2,24-11-23)16(18)12-3-5-13(6-4-12)25-15-9-14(19-7-8-22)20-10-21-15/h9-13,16,22H,3-8,18H2,1-2H3,(H,19,20,21)
InChIKeyYPVNDGCGXSSMMN-UHFFFAOYSA-N
XLogP1.10
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate?
The IUPAC name of [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate (CID 155191200) is [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate.
What is the SMILES notation for [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate?
The canonical SMILES for [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate is CC(C)(OC=O)C(N)C1CCC(Oc2cc(NCCO)ncn2)CC1.
What is the InChIKey of [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate?
The InChIKey is YPVNDGCGXSSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-17(2,24-11-23)16(18)12-3-5-13(6-4-12)25-15-9-14(19-7-8-22)20-10-21-15/h9-13,16,22H,3-8,18H2,1-2H3,(H,19,20,21).
What are the key properties of [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate?
[1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate has a molecular weight of 352.44 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 155191200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).