4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride

C17H26Cl2N6O2 — CID 154902596

IUPAC4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCOCc1nc(NCCc2cc(=O)[nH]c(C)n2)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C17H24N6O2.2ClH/c1-10-20-13(7-17(24)21-10)3-4-19-15-8-14(11-5-12(18)6-11)22-16(23-15)9-25-2;;/h7-8,11-12H,3-6,9,18H2,1-2H3,(H,19,22,23)(H,20,21,24);2*1H
InChIKeyVCQQFVNSKGEPCK-UHFFFAOYSA-N
MW417.34 g/mol
LogP1.72
Rot. Bonds7

About 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride

4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 154902596) has the molecular formula C17H26Cl2N6O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
PubChem CID154902596
Molecular FormulaC17H26Cl2N6O2
Molecular Weight417.34 g/mol
Exact Mass416.15
IUPAC Name4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride
SMILESCOCc1nc(NCCc2cc(=O)[nH]c(C)n2)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C17H24N6O2.2ClH/c1-10-20-13(7-17(24)21-10)3-4-19-15-8-14(11-5-12(18)6-11)22-16(23-15)9-25-2;;/h7-8,11-12H,3-6,9,18H2,1-2H3,(H,19,22,23)(H,20,21,24);2*1H
InChIKeyVCQQFVNSKGEPCK-UHFFFAOYSA-N
XLogP1.72
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride (CID 154902596) is 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride is COCc1nc(NCCc2cc(=O)[nH]c(C)n2)cc(C2CC(N)C2)n1.Cl.Cl.
What is the InChIKey of 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is VCQQFVNSKGEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.2ClH/c1-10-20-13(7-17(24)21-10)3-4-19-15-8-14(11-5-12(18)6-11)22-16(23-15)9-25-2;;/h7-8,11-12H,3-6,9,18H2,1-2H3,(H,19,22,23)(H,20,21,24);2*1H.
What are the key properties of 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride?
4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-2-methyl-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 154902596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).