5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride

C13H13Cl2N3S — CID 127050711

IUPAC5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride
SMILESCc1sc2ccccc2c1C1N=C(N)NC=C1Cl.Cl
InChIInChI=1S/C13H12ClN3S.ClH/c1-7-11(8-4-2-3-5-10(8)18-7)12-9(14)6-16-13(15)17-12;/h2-6,12H,1H3,(H3,15,16,17);1H
InChIKeyWGVONINDTXBBTJ-UHFFFAOYSA-N
MW314.24 g/mol
LogP3.67
Rot. Bonds1

About 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride

5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride (PubChem CID 127050711) has the molecular formula C13H13Cl2N3S and a molecular weight of 314.24 g/mol. Its IUPAC name is 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride
PubChem CID127050711
Molecular FormulaC13H13Cl2N3S
Molecular Weight314.24 g/mol
Exact Mass313.02
IUPAC Name5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride
SMILESCc1sc2ccccc2c1C1N=C(N)NC=C1Cl.Cl
InChIInChI=1S/C13H12ClN3S.ClH/c1-7-11(8-4-2-3-5-10(8)18-7)12-9(14)6-16-13(15)17-12;/h2-6,12H,1H3,(H3,15,16,17);1H
InChIKeyWGVONINDTXBBTJ-UHFFFAOYSA-N
XLogP3.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride (CID 127050711) is 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride is Cc1sc2ccccc2c1C1N=C(N)NC=C1Cl.Cl.
What is the InChIKey of 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride?
The InChIKey is WGVONINDTXBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S.ClH/c1-7-11(8-4-2-3-5-10(8)18-7)12-9(14)6-16-13(15)17-12;/h2-6,12H,1H3,(H3,15,16,17);1H.
What are the key properties of 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride?
5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride has a molecular weight of 314.24 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 127050711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).