1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

C15H16N6OS — CID 134698382

IUPAC1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(NCc3ccc4nsnc4c3)n2)C1
InChIInChI=1S/C15H16N6OS/c22-11-4-6-21(9-11)14-3-5-16-15(18-14)17-8-10-1-2-12-13(7-10)20-23-19-12/h1-3,5,7,11,22H,4,6,8-9H2,(H,16,17,18)
InChIKeyHHBVJULKCUYYON-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.66
Rot. Bonds4

About 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 134698382) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID134698382
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccnc(NCc3ccc4nsnc4c3)n2)C1
InChIInChI=1S/C15H16N6OS/c22-11-4-6-21(9-11)14-3-5-16-15(18-14)17-8-10-1-2-12-13(7-10)20-23-19-12/h1-3,5,7,11,22H,4,6,8-9H2,(H,16,17,18)
InChIKeyHHBVJULKCUYYON-UHFFFAOYSA-N
XLogP1.66
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95123079
1-[2-[[3-(hydroxymethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 134710523
(3R)-1-[2-[(2-ethyl-3-methyl-1H-indol-5-yl)methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 95525382
1-[2-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 50985155
1-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 50954135
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 50975698
1-[2-(ethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 53485967
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)pyrimidin-4-yl]piperidin-3-ol
CID 135117171
(3R)-1-[2-[[2-(azocan-1-yl)-3-pyridinyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
CID 95210227
N-[2-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]ethyl]pyridine-4-carboxamide
CID 95123015
N-[2-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]pyridine-4-carboxamide
CID 50955413
1-[2-[3-(1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 50955735

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol (CID 134698382) is 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is OC1CCN(c2ccnc(NCc3ccc4nsnc4c3)n2)C1.
What is the InChIKey of 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is HHBVJULKCUYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c22-11-4-6-21(9-11)14-3-5-16-15(18-14)17-8-10-1-2-12-13(7-10)20-23-19-12/h1-3,5,7,11,22H,4,6,8-9H2,(H,16,17,18).
What are the key properties of 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 328.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 134698382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).