2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine

C19H21N7OS — CID 123949880

IUPAC2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine
SMILES[H]/N=C\Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2c2ccccn2)n1
InChIInChI=1S/C19H21N7OS/c1-12-25-26-19(28-12)10-22-17-9-18(24-16(23-17)5-6-20)27-11-13-8-14(13)15-4-2-3-7-21-15/h2-4,6-7,9,13-14,20H,5,8,10-11H2,1H3,(H,22,23,24)/b20-6-
InChIKeyZHOOEFOUAXZJQV-IOXNKQMXSA-N
MW395.49 g/mol
LogP3.02
Rot. Bonds9

About 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine

2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine (PubChem CID 123949880) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine
PubChem CID123949880
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine
SMILES[H]/N=C\Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2c2ccccn2)n1
InChIInChI=1S/C19H21N7OS/c1-12-25-26-19(28-12)10-22-17-9-18(24-16(23-17)5-6-20)27-11-13-8-14(13)15-4-2-3-7-21-15/h2-4,6-7,9,13-14,20H,5,8,10-11H2,1H3,(H,22,23,24)/b20-6-
InChIKeyZHOOEFOUAXZJQV-IOXNKQMXSA-N
XLogP3.02
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine?
The IUPAC name of 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine (CID 123949880) is 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine?
The canonical SMILES for 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine is [H]/N=C\Cc1nc(NCc2nnc(C)s2)cc(OCC2CC2c2ccccn2)n1.
What is the InChIKey of 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine?
The InChIKey is ZHOOEFOUAXZJQV-IOXNKQMXSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-12-25-26-19(28-12)10-22-17-9-18(24-16(23-17)5-6-20)27-11-13-8-14(13)15-4-2-3-7-21-15/h2-4,6-7,9,13-14,20H,5,8,10-11H2,1H3,(H,22,23,24)/b20-6-.
What are the key properties of 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine?
2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine has a molecular weight of 395.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminoethyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-6-[(2-pyridin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine is sourced from PubChem (CID 123949880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).