2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one

C10H11ClN4O2 — CID 90368268

IUPAC2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
SMILESC=C1C(=O)Nc2cnc(Cl)nc2N1CCCO
InChIInChI=1S/C10H11ClN4O2/c1-6-9(17)13-7-5-12-10(11)14-8(7)15(6)3-2-4-16/h5,16H,1-4H2,(H,13,17)
InChIKeyCLAOTIWCMWPWSX-UHFFFAOYSA-N
MW254.68 g/mol
LogP0.78
Rot. Bonds3

About 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one

2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one (PubChem CID 90368268) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
PubChem CID90368268
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
SMILESC=C1C(=O)Nc2cnc(Cl)nc2N1CCCO
InChIInChI=1S/C10H11ClN4O2/c1-6-9(17)13-7-5-12-10(11)14-8(7)15(6)3-2-4-16/h5,16H,1-4H2,(H,13,17)
InChIKeyCLAOTIWCMWPWSX-UHFFFAOYSA-N
XLogP0.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287637
(7S)-2-chloro-7-ethyl-8-methyl-5,7-dihydropteridin-6-one
CID 146195195
13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287349
2-chloro-5,5-dimethyl-7-pentylpyrrolo[2,3-d]pyrimidin-6-one
CID 87631727
2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine
CID 87618352
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
CID 145360454
2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 58153911
2-chloro-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
2-chloro-7-methyl-9H-purin-8-one
CID 88548661
3-(3-hydroxypropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 43509729
(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5,7-dihydropteridin-6-one
CID 71603032

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one?
The IUPAC name of 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one (CID 90368268) is 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one.
What is the SMILES notation for 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one?
The canonical SMILES for 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one is C=C1C(=O)Nc2cnc(Cl)nc2N1CCCO.
What is the InChIKey of 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one?
The InChIKey is CLAOTIWCMWPWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-6-9(17)13-7-5-12-10(11)14-8(7)15(6)3-2-4-16/h5,16H,1-4H2,(H,13,17).
What are the key properties of 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one?
2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one has a molecular weight of 254.68 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one is sourced from PubChem (CID 90368268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).