2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide

C11H16N4O3 — CID 86286764

IUPAC2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(N)ncc1C(=O)NCC1COCCO1
InChIInChI=1S/C11H16N4O3/c1-7-9(5-14-11(12)15-7)10(16)13-4-8-6-17-2-3-18-8/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyOFATUHYSVIFMAL-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.49
Rot. Bonds3

About 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide

2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 86286764) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide
PubChem CID86286764
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(N)ncc1C(=O)NCC1COCCO1
InChIInChI=1S/C11H16N4O3/c1-7-9(5-14-11(12)15-7)10(16)13-4-8-6-17-2-3-18-8/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyOFATUHYSVIFMAL-UHFFFAOYSA-N
XLogP-0.49
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide (CID 86286764) is 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide is Cc1nc(N)ncc1C(=O)NCC1COCCO1.
What is the InChIKey of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is OFATUHYSVIFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-9(5-14-11(12)15-7)10(16)13-4-8-6-17-2-3-18-8/h5,8H,2-4,6H2,1H3,(H,13,16)(H2,12,14,15).
What are the key properties of 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide?
2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 252.27 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 86286764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).