3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride

C6H10Cl2N4O — CID 143725427

IUPAC3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride
SMILESCl.Cl.O=C1NCN=C2NC=CNC12
InChIInChI=1S/C6H8N4O.2ClH/c11-6-4-5(9-3-10-6)8-2-1-7-4;;/h1-2,4,7H,3H2,(H,8,9)(H,10,11);2*1H
InChIKeyNRHWHYDMPCXQFH-UHFFFAOYSA-N
MW225.08 g/mol
LogP-0.65
Rot. Bonds

About 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride

3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride (PubChem CID 143725427) has the molecular formula C6H10Cl2N4O and a molecular weight of 225.08 g/mol. Its IUPAC name is 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride.

Molecular Properties

Compound Name3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride
PubChem CID143725427
Molecular FormulaC6H10Cl2N4O
Molecular Weight225.08 g/mol
Exact Mass224.02
IUPAC Name3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride
SMILESCl.Cl.O=C1NCN=C2NC=CNC12
InChIInChI=1S/C6H8N4O.2ClH/c11-6-4-5(9-3-10-6)8-2-1-7-4;;/h1-2,4,7H,3H2,(H,8,9)(H,10,11);2*1H
InChIKeyNRHWHYDMPCXQFH-UHFFFAOYSA-N
XLogP-0.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4a,5,8-tetrahydro-2H-pyrido[2,3-d]pyrimidin-4-one
CID 139214335
2-bromo-2,4-dihydro-1H-pyrazin-3-one
CID 174901121
3,4a,5,8-tetrahydro-2H-quinazolin-4-one
CID 91552902
3,4,5-trihydroxypiperidin-2-one
CID 14867232
(3R,4R)-3-amino-4-hydroxypyrrolidin-2-one;hydrochloride
CID 170170449
(3R,4S,5S,6R,10R,11S,12S,17R,18S,19S,20R,24R,25S,26S,27R,31R,32S,33S,34R,38R,39S,40S,41R,45R,46S,47S,48R,52R,53S,54S,55R)-3,4,5,6,10,11,12,13,17,18,19,20,24,25,26,27,31,32,33,34,38,39,40,41,45,46,47,48,52,53,54,55-dotriacontahydroxy-1,8,15,22,29,36,43,50-octazacyclohexapentacontane-2,9,16,23,30,37,44,51-octone
CID 177404320
(3R,4R,5R)-3-amino-4,5-dihydroxypiperidin-2-one
CID 14888092
(3S,4R)-3-amino-4-hydroxypyrrolidin-2-one
CID 642676
(3S,4S)-3-amino-4-hydroxypyrrolidin-2-one
CID 15484376
(3R)-3-hydroxyazetidin-2-one
CID 97184618
(5S)-3-amino-5-methyl-2,5-dihydro-1H-pyrazin-6-one
CID 45092769
3-trimethylsilylpiperidin-2-one
CID 46210483

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride?
The IUPAC name of 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride (CID 143725427) is 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride.
What is the SMILES notation for 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride?
The canonical SMILES for 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride is Cl.Cl.O=C1NCN=C2NC=CNC12.
What is the InChIKey of 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride?
The InChIKey is NRHWHYDMPCXQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O.2ClH/c11-6-4-5(9-3-10-6)8-2-1-7-4;;/h1-2,4,7H,3H2,(H,8,9)(H,10,11);2*1H.
What are the key properties of 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride?
3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride has a molecular weight of 225.08 g/mol, XLogP of -0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,8-tetrahydro-2H-pteridin-4-one;dihydrochloride is sourced from PubChem (CID 143725427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).