[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone

C18H22ClN5O — CID 123370128

About [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone

[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone (PubChem CID 123370128) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone
• PubChem CID: 123370128
• Molecular Formula: C18H22ClN5O
• Molecular Weight: 359.86 g/mol
• Exact Mass: 359.15
• IUPAC Name: [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone
• SMILES: C=C1C=CC(Cl)=C1C(=O)N1CCc2c(nc(N)nc2NCCCC)C1
• InChI: InChI=1S/C18H22ClN5O/c1-3-4-8-21-16-12-7-9-24(10-14(12)22-18(20)23-16)17(25)15-11(2)5-6-13(15)19/h5-6H,2-4,7-10H2,1H3,(H3,20,21,22,23)
• InChIKey: AUTCBEYDTVSNBC-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.86
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone?

The IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone (CID 123370128) is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone.

What is the SMILES notation for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone?

The canonical SMILES for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone is C=C1C=CC(Cl)=C1C(=O)N1CCc2c(nc(N)nc2NCCCC)C1.

What is the InChIKey of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone?

The InChIKey is AUTCBEYDTVSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-3-4-8-21-16-12-7-9-24(10-14(12)22-18(20)23-16)17(25)15-11(2)5-6-13(15)19/h5-6H,2-4,7-10H2,1H3,(H3,20,21,22,23).

What are the key properties of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone?

[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone has a molecular weight of 359.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-chloro-5-methylidenecyclopenta-1,3-dien-1-yl)methanone is sourced from PubChem (CID 123370128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).