2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine

C18H18ClN3S — CID 82066483

IUPAC2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2sc(CC)c(-c3ccc(C)cc3)c12
InChIInChI=1S/C18H18ClN3S/c1-4-10-20-16-15-14(12-8-6-11(3)7-9-12)13(5-2)23-17(15)22-18(19)21-16/h4,6-9H,1,5,10H2,2-3H3,(H,20,21,22)
InChIKeyISBNXMWIQYUHOU-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.48
Rot. Bonds5

About 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine

2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 82066483) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
PubChem CID82066483
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(Cl)nc2sc(CC)c(-c3ccc(C)cc3)c12
InChIInChI=1S/C18H18ClN3S/c1-4-10-20-16-15-14(12-8-6-11(3)7-9-12)13(5-2)23-17(15)22-18(19)21-16/h4,6-9H,1,5,10H2,2-3H3,(H,20,21,22)
InChIKeyISBNXMWIQYUHOU-UHFFFAOYSA-N
XLogP5.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.48
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

2-chloro-6-ethyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 93214011
4-chloro-6-ethyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 28864492
2-chloro-5-(4-fluorophenyl)-N,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 93214424
2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 91964684
4-chloro-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
CID 95507130
2-chloro-N-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066336
4-chloro-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-2-amine
CID 82309500
5-(4-bromophenyl)-N-(3,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 21009866
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585
2-chloro-6-ethyl-N-prop-2-enylpyrimidin-4-amine
CID 82460542
5-(4-bromophenyl)-6-ethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 84555580
3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 84555575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine (CID 82066483) is 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine is C=CCNc1nc(Cl)nc2sc(CC)c(-c3ccc(C)cc3)c12.
What is the InChIKey of 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ISBNXMWIQYUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-4-10-20-16-15-14(12-8-6-11(3)7-9-12)13(5-2)23-17(15)22-18(19)21-16/h4,6-9H,1,5,10H2,2-3H3,(H,20,21,22).
What are the key properties of 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine?
2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 343.88 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-5-(4-methylphenyl)-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82066483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).