bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate

C18H28N6O3 — CID 69146405

IUPACbis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate
SMILESO.c1cnc(NCC2CCCO2)nc1.c1cnc(NCC2CCCO2)nc1
InChIInChI=1S/2C9H13N3O.H2O/c2*1-3-8(13-6-1)7-12-9-10-4-2-5-11-9;/h2*2,4-5,8H,1,3,6-7H2,(H,10,11,12);1H2
InChIKeyMDDHBIOFQAUDNB-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.31
Rot. Bonds6

About bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate

bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate (PubChem CID 69146405) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate.

Molecular Properties

Compound Namebis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate
PubChem CID69146405
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Namebis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate
SMILESO.c1cnc(NCC2CCCO2)nc1.c1cnc(NCC2CCCO2)nc1
InChIInChI=1S/2C9H13N3O.H2O/c2*1-3-8(13-6-1)7-12-9-10-4-2-5-11-9;/h2*2,4-5,8H,1,3,6-7H2,(H,10,11,12);1H2
InChIKeyMDDHBIOFQAUDNB-UHFFFAOYSA-N
XLogP1.31
TPSA125.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate?
The IUPAC name of bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate (CID 69146405) is bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate.
What is the SMILES notation for bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate?
The canonical SMILES for bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate is O.c1cnc(NCC2CCCO2)nc1.c1cnc(NCC2CCCO2)nc1.
What is the InChIKey of bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate?
The InChIKey is MDDHBIOFQAUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13N3O.H2O/c2*1-3-8(13-6-1)7-12-9-10-4-2-5-11-9;/h2*2,4-5,8H,1,3,6-7H2,(H,10,11,12);1H2.
What are the key properties of bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate?
bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate has a molecular weight of 376.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(oxolan-2-ylmethyl)pyrimidin-2-amine);hydrate is sourced from PubChem (CID 69146405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).