2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one

C9H15N5O3 — CID 137301351

IUPAC2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)COCCO)nc(N)[nH]c1=O
InChIInChI=1S/C9H15N5O3/c1-11-6-7(12-9(10)13-8(6)16)14(2)5-17-4-3-15/h15H,1,3-5H2,2H3,(H3,10,12,13,16)
InChIKeyPUKCTBXKGDHZNQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.91
Rot. Bonds6

About 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one

2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 137301351) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID137301351
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)COCCO)nc(N)[nH]c1=O
InChIInChI=1S/C9H15N5O3/c1-11-6-7(12-9(10)13-8(6)16)14(2)5-17-4-3-15/h15H,1,3-5H2,2H3,(H3,10,12,13,16)
InChIKeyPUKCTBXKGDHZNQ-UHFFFAOYSA-N
XLogP-0.91
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one (CID 137301351) is 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1c(N(C)COCCO)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is PUKCTBXKGDHZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-11-6-7(12-9(10)13-8(6)16)14(2)5-17-4-3-15/h15H,1,3-5H2,2H3,(H3,10,12,13,16).
What are the key properties of 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 241.25 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-hydroxyethoxymethyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137301351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).