2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C20H20N6OS — CID 171912116

IUPAC2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c(NCc3nc4c(s3)CCCC4)nc(-c3cccnc3)nc21
InChIInChI=1S/C20H20N6OS/c27-20-17-13(7-9-22-20)19(26-18(25-17)12-4-3-8-21-10-12)23-11-16-24-14-5-1-2-6-15(14)28-16/h3-4,8,10H,1-2,5-7,9,11H2,(H,22,27)(H,23,25,26)
InChIKeyMNETWXRMOHXKOV-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.77
Rot. Bonds4

About 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171912116) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171912116
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c(NCc3nc4c(s3)CCCC4)nc(-c3cccnc3)nc21
InChIInChI=1S/C20H20N6OS/c27-20-17-13(7-9-22-20)19(26-18(25-17)12-4-3-8-21-10-12)23-11-16-24-14-5-1-2-6-15(14)28-16/h3-4,8,10H,1-2,5-7,9,11H2,(H,22,27)(H,23,25,26)
InChIKeyMNETWXRMOHXKOV-UHFFFAOYSA-N
XLogP2.77
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one with MolForge

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Related Compounds

2-pyridin-3-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385384
2-pyridin-3-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387424
4-[[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]phenol
CID 166225658
N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 94282826
4-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387506
1-propan-2-yl-5-[[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]pyrimidine-2,4-dione
CID 166320038
4-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethylamino]-2-phenyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171907719
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387770
2-(2-methylpropyl)-4-[(3-methyl-4-pyridinyl)methylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388463
N-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 166219815
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386018
1-[[(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopropane-1-sulfonamide
CID 166331838

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171912116) is 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c(NCc3nc4c(s3)CCCC4)nc(-c3cccnc3)nc21.
What is the InChIKey of 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is MNETWXRMOHXKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-20-17-13(7-9-22-20)19(26-18(25-17)12-4-3-8-21-10-12)23-11-16-24-14-5-1-2-6-15(14)28-16/h3-4,8,10H,1-2,5-7,9,11H2,(H,22,27)(H,23,25,26).
What are the key properties of 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 392.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171912116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).