(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H23N3OS — CID 1190795

IUPAC(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)Oc1ccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1
InChIInChI=1S/C20H23N3OS/c1-12(2)24-15-7-5-14(6-8-15)23-19-18-16-9-4-13(3)10-17(16)25-20(18)22-11-21-19/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyRRWROXVHWUIESP-CYBMUJFWSA-N
MW353.49 g/mol
LogP5.35
Rot. Bonds4

About (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 1190795) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID1190795
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)Oc1ccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1
InChIInChI=1S/C20H23N3OS/c1-12(2)24-15-7-5-14(6-8-15)23-19-18-16-9-4-13(3)10-17(16)25-20(18)22-11-21-19/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyRRWROXVHWUIESP-CYBMUJFWSA-N
XLogP5.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
N-(4-hexoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012205
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 3621897
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
7-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5063971
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
4-N,4-N-dimethyl-1-N-[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 703082
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 123842454
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 1190795) is (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(C)Oc1ccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1.
What is the InChIKey of (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RRWROXVHWUIESP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-12(2)24-15-7-5-14(6-8-15)23-19-18-16-9-4-13(3)10-17(16)25-20(18)22-11-21-19/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 353.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 1190795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).