4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

C9H14N4S — CID 83871528

IUPAC4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCNC2
InChIInChI=1S/C9H14N4S/c1-10-4-7-6-2-3-11-5-8(6)13-9(14)12-7/h10-11H,2-5H2,1H3,(H,12,13,14)
InChIKeyFZHCJUXNACPTQU-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.50
Rot. Bonds2

About 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (PubChem CID 83871528) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
PubChem CID83871528
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCNCc1nc(=S)[nH]c2c1CCNC2
InChIInChI=1S/C9H14N4S/c1-10-4-7-6-2-3-11-5-8(6)13-9(14)12-7/h10-11H,2-5H2,1H3,(H,12,13,14)
InChIKeyFZHCJUXNACPTQU-UHFFFAOYSA-N
XLogP0.50
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(methylaminomethyl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 83871686
2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
CID 83871683
4-propyl-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 114739408
4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 83871392
4-(methylaminomethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83846400
4-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83849862
4-(dimethylamino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 83871820
4-(propan-2-ylamino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 117102094
4-(methylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83862595
4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101632
4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
CID 117101941
4-(2-aminoethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
CID 83871679

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (CID 83871528) is 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is CNCc1nc(=S)[nH]c2c1CCNC2.
What is the InChIKey of 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is FZHCJUXNACPTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-10-4-7-6-2-3-11-5-8(6)13-9(14)12-7/h10-11H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 210.31 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 83871528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).