4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine

C14H21ClN4O3 — CID 59885266

IUPAC4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine
SMILESCOC[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21ClN4O3/c1-14(2)21-10-7(5-20-3)4-8(11(10)22-14)19-13-9(16)12(15)17-6-18-13/h6-8,10-11H,4-5,16H2,1-3H3,(H,17,18,19)/t7-,8-,10-,11+/m1/s1
InChIKeyADHOQXMZCWVFQF-OYBPUVFXSA-N
MW328.80 g/mol
LogP1.68
Rot. Bonds4

About 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine

4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine (PubChem CID 59885266) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine
PubChem CID59885266
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine
SMILESCOC[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H21ClN4O3/c1-14(2)21-10-7(5-20-3)4-8(11(10)22-14)19-13-9(16)12(15)17-6-18-13/h6-8,10-11H,4-5,16H2,1-3H3,(H,17,18,19)/t7-,8-,10-,11+/m1/s1
InChIKeyADHOQXMZCWVFQF-OYBPUVFXSA-N
XLogP1.68
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine (CID 59885266) is 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine is COC[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine?
The InChIKey is ADHOQXMZCWVFQF-OYBPUVFXSA-N. The full InChI is InChI=1S/C14H21ClN4O3/c1-14(2)21-10-7(5-20-3)4-8(11(10)22-14)19-13-9(16)12(15)17-6-18-13/h6-8,10-11H,4-5,16H2,1-3H3,(H,17,18,19)/t7-,8-,10-,11+/m1/s1.
What are the key properties of 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine?
4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine has a molecular weight of 328.80 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropyrimidine-4,5-diamine is sourced from PubChem (CID 59885266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).