4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine

C20H31ClN6O6 — CID 160745458

About 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine

4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine (PubChem CID 160745458) has the molecular formula C20H31ClN6O6 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine
• PubChem CID: 160745458
• Molecular Formula: C20H31ClN6O6
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.20
• IUPAC Name: 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine
• SMILES: CC1(C)OCC(CO)O1.CC1(C)OCC(COc2ccnc(N)n2)O1.Nc1nccc(Cl)n1
• InChI: InChI=1S/C10H15N3O3.C6H12O3.C4H4ClN3/c1-10(2)15-6-7(16-10)5-14-8-3-4-12-9(11)13-8;1-6(2)8-4-5(3-7)9-6;5-3-1-2-7-4(6)8-3/h3-4,7H,5-6H2,1-2H3,(H2,11,12,13);5,7H,3-4H2,1-2H3;1-2H,(H2,6,7,8)
• InChIKey: RWDGAKCTJCNYOC-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 169.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine?

The IUPAC name of 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine (CID 160745458) is 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine.

What is the SMILES notation for 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine?

The canonical SMILES for 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine is CC1(C)OCC(CO)O1.CC1(C)OCC(COc2ccnc(N)n2)O1.Nc1nccc(Cl)n1.

What is the InChIKey of 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine?

The InChIKey is RWDGAKCTJCNYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.C6H12O3.C4H4ClN3/c1-10(2)15-6-7(16-10)5-14-8-3-4-12-9(11)13-8;1-6(2)8-4-5(3-7)9-6;5-3-1-2-7-4(6)8-3/h3-4,7H,5-6H2,1-2H3,(H2,11,12,13);5,7H,3-4H2,1-2H3;1-2H,(H2,6,7,8).

What are the key properties of 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine?

4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine has a molecular weight of 486.96 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloropyrimidin-2-amine;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 160745458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).