N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine

C18H26N6O — CID 91790618

IUPACN-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCOCc1nc(NCCNc2ncccc2C)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H26N6O/c1-12-4-3-5-21-18(12)22-7-6-20-16-10-15(13-8-14(19)9-13)23-17(24-16)11-25-2/h3-5,10,13-14H,6-9,11,19H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeyDITBGFARFOLXLL-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.06
Rot. Bonds8

About N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine

N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine (PubChem CID 91790618) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
PubChem CID91790618
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC NameN-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCOCc1nc(NCCNc2ncccc2C)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H26N6O/c1-12-4-3-5-21-18(12)22-7-6-20-16-10-15(13-8-14(19)9-13)23-17(24-16)11-25-2/h3-5,10,13-14H,6-9,11,19H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeyDITBGFARFOLXLL-UHFFFAOYSA-N
XLogP2.06
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine (CID 91790618) is N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine is COCc1nc(NCCNc2ncccc2C)cc(C2CC(N)C2)n1.
What is the InChIKey of N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is DITBGFARFOLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-4-3-5-21-18(12)22-7-6-20-16-10-15(13-8-14(19)9-13)23-17(24-16)11-25-2/h3-5,10,13-14H,6-9,11,19H2,1-2H3,(H,21,22)(H,20,23,24).
What are the key properties of N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 342.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 91790618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).