4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine

C16H14ClN3S — CID 95507130

IUPAC4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
SMILESC=CCNc1nc(Cl)c2c(-c3ccc(C)cc3)csc2n1
InChIInChI=1S/C16H14ClN3S/c1-3-8-18-16-19-14(17)13-12(9-21-15(13)20-16)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,18,19,20)
InChIKeyQUUSTIMXTSOGAX-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.92
Rot. Bonds4

About 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine

4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine (PubChem CID 95507130) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
PubChem CID95507130
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
SMILESC=CCNc1nc(Cl)c2c(-c3ccc(C)cc3)csc2n1
InChIInChI=1S/C16H14ClN3S/c1-3-8-18-16-19-14(17)13-12(9-21-15(13)20-16)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,18,19,20)
InChIKeyQUUSTIMXTSOGAX-UHFFFAOYSA-N
XLogP4.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-ethyl-5-phenylthieno[2,3-d]pyrimidin-2-amine
CID 82309519
4-chloro-N-ethyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-2-amine
CID 95507132
4-chloro-5-(4-chlorophenyl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 95507140
4-chloro-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
CID 82309500
2-chloro-N-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066336
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
2-[2-hydroxyethyl-[2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 28848888
4-(2,4-dimethylphenyl)-N-prop-2-enyl-1,3-thiazol-2-amine
CID 2059129
4-chloro-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
CID 47002660
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 82066483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine (CID 95507130) is 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine is C=CCNc1nc(Cl)c2c(-c3ccc(C)cc3)csc2n1.
What is the InChIKey of 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine?
The InChIKey is QUUSTIMXTSOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-3-8-18-16-19-14(17)13-12(9-21-15(13)20-16)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,18,19,20).
What are the key properties of 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine?
4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine has a molecular weight of 315.83 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 95507130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).