N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

C12H19N3O3 — CID 97132478

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCOCc1cc(N(C)C[C@H]2COCCO2)ncn1
InChIInChI=1S/C12H19N3O3/c1-15(6-11-8-17-3-4-18-11)12-5-10(7-16-2)13-9-14-12/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyAVMGJVXMTIGYJF-NSHDSACASA-N
MW253.30 g/mol
LogP0.47
Rot. Bonds5

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine (PubChem CID 97132478) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
PubChem CID97132478
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCOCc1cc(N(C)C[C@H]2COCCO2)ncn1
InChIInChI=1S/C12H19N3O3/c1-15(6-11-8-17-3-4-18-11)12-5-10(7-16-2)13-9-14-12/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyAVMGJVXMTIGYJF-NSHDSACASA-N
XLogP0.47
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine (CID 97132478) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine is COCc1cc(N(C)C[C@H]2COCCO2)ncn1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The InChIKey is AVMGJVXMTIGYJF-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15(6-11-8-17-3-4-18-11)12-5-10(7-16-2)13-9-14-12/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine has a molecular weight of 253.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 97132478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).