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

C22H25N3OS — CID 19578460

IUPACN-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(C2(CNc3ncnc4sc5c(c34)CCCC5)CCOCC2)cc1
InChIInChI=1S/C22H25N3OS/c1-2-6-16(7-3-1)22(10-12-26-13-11-22)14-23-20-19-17-8-4-5-9-18(17)27-21(19)25-15-24-20/h1-3,6-7,15H,4-5,8-14H2,(H,23,24,25)
InChIKeyIBZBQGJSBXFASZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.73
Rot. Bonds4

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

N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 19578460) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID19578460
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(C2(CNc3ncnc4sc5c(c34)CCCC5)CCOCC2)cc1
InChIInChI=1S/C22H25N3OS/c1-2-6-16(7-3-1)22(10-12-26-13-11-22)14-23-20-19-17-8-4-5-9-18(17)27-21(19)25-15-24-20/h1-3,6-7,15H,4-5,8-14H2,(H,23,24,25)
InChIKeyIBZBQGJSBXFASZ-UHFFFAOYSA-N
XLogP4.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 19578460) is N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ccc(C2(CNc3ncnc4sc5c(c34)CCCC5)CCOCC2)cc1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IBZBQGJSBXFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-6-16(7-3-1)22(10-12-26-13-11-22)14-23-20-19-17-8-4-5-9-18(17)27-21(19)25-15-24-20/h1-3,6-7,15H,4-5,8-14H2,(H,23,24,25).
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 379.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).