N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

C17H26N4OS — CID 167960855

IUPACN-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
SMILES[H]N=S1(=O)CCCc2ncnc(NCC3CC4CCCC(C4)C3)c21
InChIInChI=1S/C17H26N4OS/c18-23(22)6-2-5-15-16(23)17(21-11-20-15)19-10-14-8-12-3-1-4-13(7-12)9-14/h11-14,18H,1-10H2,(H,19,20,21)
InChIKeyBYKMWKDJBHMYOO-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.46
Rot. Bonds3

About N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (PubChem CID 167960855) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
PubChem CID167960855
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC NameN-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
SMILES[H]N=S1(=O)CCCc2ncnc(NCC3CC4CCCC(C4)C3)c21
InChIInChI=1S/C17H26N4OS/c18-23(22)6-2-5-15-16(23)17(21-11-20-15)19-10-14-8-12-3-1-4-13(7-12)9-14/h11-14,18H,1-10H2,(H,19,20,21)
InChIKeyBYKMWKDJBHMYOO-UHFFFAOYSA-N
XLogP3.46
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62833160
N-[(3-methylcyclopentyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 107414057
N-(cyclopropylmethyl)-7,7-dioxo-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
CID 59344996
4-tert-butyl-5-imino-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 153306273
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-propylpyrimidin-4-amine
CID 81040903
6-chloro-4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-4,5-diamine
CID 81039361
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 80586380
N-(cyclopropylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101707
4-N-(cyclobutylmethyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80783503
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
6-chloro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-propan-2-ylpyrimidin-4-amine
CID 106193279

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (CID 167960855) is N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is [H]N=S1(=O)CCCc2ncnc(NCC3CC4CCCC(C4)C3)c21.
What is the InChIKey of N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
The InChIKey is BYKMWKDJBHMYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c18-23(22)6-2-5-15-16(23)17(21-11-20-15)19-10-14-8-12-3-1-4-13(7-12)9-14/h11-14,18H,1-10H2,(H,19,20,21).
What are the key properties of N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?
N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine has a molecular weight of 334.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[3.3.1]nonanylmethyl)-5-imino-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 167960855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).