2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

C24H23N7OS — CID 123515228

About 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile

2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (PubChem CID 123515228) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
• PubChem CID: 123515228
• Molecular Formula: C24H23N7OS
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.17
• IUPAC Name: 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile
• SMILES: C=NN(Cc1cccc(COC2N=CCC(C(C#N)c3nc4cccnc4s3)=N2)c1)C(=C)C
• InChI: InChI=1S/C24H23N7OS/c1-16(2)31(26-3)14-17-6-4-7-18(12-17)15-32-24-28-11-9-20(30-24)19(13-25)22-29-21-8-5-10-27-23(21)33-22/h4-8,10-12,19,24H,1,3,9,14-15H2,2H3
• InChIKey: MXGDMQHLTMBNQH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 99.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The IUPAC name of 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile (CID 123515228) is 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile.

What is the SMILES notation for 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The canonical SMILES for 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is C=NN(Cc1cccc(COC2N=CCC(C(C#N)c3nc4cccnc4s3)=N2)c1)C(=C)C.

What is the InChIKey of 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

The InChIKey is MXGDMQHLTMBNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-16(2)31(26-3)14-17-6-4-7-18(12-17)15-32-24-28-11-9-20(30-24)19(13-25)22-29-21-8-5-10-27-23(21)33-22/h4-8,10-12,19,24H,1,3,9,14-15H2,2H3.

What are the key properties of 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile?

2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile has a molecular weight of 457.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[[(methylideneamino)-prop-1-en-2-ylamino]methyl]phenyl]methoxy]-2,5-dihydropyrimidin-4-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetonitrile is sourced from PubChem (CID 123515228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).