[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C13H19ClN4O3 — CID 18725684

IUPAC[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2C(CO)CC(Nc3ncnc(Cl)c3N)C2O1
InChIInChI=1S/C13H19ClN4O3/c1-13(2)20-9-6(4-19)3-7(10(9)21-13)18-12-8(15)11(14)16-5-17-12/h5-7,9-10,19H,3-4,15H2,1-2H3,(H,16,17,18)
InChIKeyQRBDYNIGNORYIW-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.02
Rot. Bonds3

About [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 18725684) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID18725684
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)OC2C(CO)CC(Nc3ncnc(Cl)c3N)C2O1
InChIInChI=1S/C13H19ClN4O3/c1-13(2)20-9-6(4-19)3-7(10(9)21-13)18-12-8(15)11(14)16-5-17-12/h5-7,9-10,19H,3-4,15H2,1-2H3,(H,16,17,18)
InChIKeyQRBDYNIGNORYIW-UHFFFAOYSA-N
XLogP1.02
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 18725684) is [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CC1(C)OC2C(CO)CC(Nc3ncnc(Cl)c3N)C2O1.
What is the InChIKey of [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is QRBDYNIGNORYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2)20-9-6(4-19)3-7(10(9)21-13)18-12-8(15)11(14)16-5-17-12/h5-7,9-10,19H,3-4,15H2,1-2H3,(H,16,17,18).
What are the key properties of [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 314.77 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 18725684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).