4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one

C11H17N3O4 — CID 136713908

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2COC(C)(C)O2)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2)17-5-7(18-11)4-12-9-8(16-3)10(15)14-6-13-9/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyCPJYUKQKGBUHPA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.34
Rot. Bonds4

About 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136713908) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136713908
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2COC(C)(C)O2)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2)17-5-7(18-11)4-12-9-8(16-3)10(15)14-6-13-9/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyCPJYUKQKGBUHPA-UHFFFAOYSA-N
XLogP0.34
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713901
5-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713902
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136713903
5-methoxy-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764974
4-(2,3-dimethoxypropylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136852190
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136973329
4-(3-ethoxypropylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136973798
5-methoxy-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975119
5-methoxy-4-(2-propan-2-yloxyethylamino)-1H-pyrimidin-6-one
CID 136976935
5-methoxy-4-[4-(2-methoxyethoxy)butylamino]-1H-pyrimidin-6-one
CID 136976953
4-(2-ethoxypropylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136977086

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136713908) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC2COC(C)(C)O2)nc[nH]c1=O.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is CPJYUKQKGBUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2)17-5-7(18-11)4-12-9-8(16-3)10(15)14-6-13-9/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 255.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136713908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).