3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H25N5O2S — CID 121313587

IUPAC3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3
InChIInChI=1S/C27H25N5O2S/c1-34-23-9-6-18-4-2-3-5-20(18)22(23)14-32-16-31-26-25(27(32)33)21-8-7-19(10-24(21)35-26)30-13-17-11-28-15-29-12-17/h2-6,9,11-12,15-16,19,30H,7-8,10,13-14H2,1H3
InChIKeyNRZXBVZMKQMMNA-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.11
Rot. Bonds6

About 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313587) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313587
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3
InChIInChI=1S/C27H25N5O2S/c1-34-23-9-6-18-4-2-3-5-20(18)22(23)14-32-16-31-26-25(27(32)33)21-8-7-19(10-24(21)35-26)30-13-17-11-28-15-29-12-17/h2-6,9,11-12,15-16,19,30H,7-8,10,13-14H2,1H3
InChIKeyNRZXBVZMKQMMNA-UHFFFAOYSA-N
XLogP4.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313587) is 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NRZXBVZMKQMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-34-23-9-6-18-4-2-3-5-20(18)22(23)14-32-16-31-26-25(27(32)33)21-8-7-19(10-24(21)35-26)30-13-17-11-28-15-29-12-17/h2-6,9,11-12,15-16,19,30H,7-8,10,13-14H2,1H3.
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 483.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).