2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate

C10H17ClN6O7 — CID 139081829

IUPAC2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate
SMILESCc1cc(=O)[nH]c(N)[nH+]1.Cc1cc(=O)[nH]c(N)n1.O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C5H7N3O.ClHO4.H2O/c2*1-3-2-4(9)8-5(6)7-3;2-1(3,4)5;/h2*2H,1H3,(H3,6,7,8,9);(H,2,3,4,5);1H2
InChIKeyWMQSRCAUAFKKHQ-UHFFFAOYSA-N
MW368.73 g/mol
LogP-6.84
Rot. Bonds

About 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate

2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate (PubChem CID 139081829) has the molecular formula C10H17ClN6O7 and a molecular weight of 368.73 g/mol. Its IUPAC name is 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate.

Molecular Properties

Compound Name2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate
PubChem CID139081829
Molecular FormulaC10H17ClN6O7
Molecular Weight368.73 g/mol
Exact Mass368.08
IUPAC Name2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate
SMILESCc1cc(=O)[nH]c(N)[nH+]1.Cc1cc(=O)[nH]c(N)n1.O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C5H7N3O.ClHO4.H2O/c2*1-3-2-4(9)8-5(6)7-3;2-1(3,4)5;/h2*2H,1H3,(H3,6,7,8,9);(H,2,3,4,5);1H2
InChIKeyWMQSRCAUAFKKHQ-UHFFFAOYSA-N
XLogP-6.84
TPSA268.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.73
LogP ≤ 5-6.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate?
The IUPAC name of 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate (CID 139081829) is 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate.
What is the SMILES notation for 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate?
The canonical SMILES for 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate is Cc1cc(=O)[nH]c(N)[nH+]1.Cc1cc(=O)[nH]c(N)n1.O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate?
The InChIKey is WMQSRCAUAFKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N3O.ClHO4.H2O/c2*1-3-2-4(9)8-5(6)7-3;2-1(3,4)5;/h2*2H,1H3,(H3,6,7,8,9);(H,2,3,4,5);1H2.
What are the key properties of 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate?
2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate has a molecular weight of 368.73 g/mol, XLogP of -6.84, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-1H-pyrimidin-3-ium-6-one;2-amino-4-methyl-1H-pyrimidin-6-one;perchlorate;hydrate is sourced from PubChem (CID 139081829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).