2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one

C21H26N6O2 — CID 91251213

IUPAC2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one
SMILESC=Nc1nc(OCCCC)nc2c1NC(=O)CN2Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C21H26N6O2/c1-3-4-9-29-21-25-19(22-2)18-20(26-21)27(13-17(28)24-18)12-14-5-6-15-7-8-23-11-16(15)10-14/h5-6,10,23H,2-4,7-9,11-13H2,1H3,(H,24,28)
InChIKeySRHUCBRIWNBOJZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.59
Rot. Bonds7

About 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one

2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one (PubChem CID 91251213) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one
PubChem CID91251213
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one
SMILESC=Nc1nc(OCCCC)nc2c1NC(=O)CN2Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C21H26N6O2/c1-3-4-9-29-21-25-19(22-2)18-20(26-21)27(13-17(28)24-18)12-14-5-6-15-7-8-23-11-16(15)10-14/h5-6,10,23H,2-4,7-9,11-13H2,1H3,(H,24,28)
InChIKeySRHUCBRIWNBOJZ-UHFFFAOYSA-N
XLogP2.59
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vesatolimod
CID 46241268
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
4-Amino-2-butoxy-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240432
4-Amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240433
4-Amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240435
4-Amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240528
4-Amino-2-butoxy-7-methyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240529
4-Amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240735
4-amino-N-methyl-6-oxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridine-2-carboxamide
CID 46240837
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one?
The IUPAC name of 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one (CID 91251213) is 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one is C=Nc1nc(OCCCC)nc2c1NC(=O)CN2Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one?
The InChIKey is SRHUCBRIWNBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-4-9-29-21-25-19(22-2)18-20(26-21)27(13-17(28)24-18)12-14-5-6-15-7-8-23-11-16(15)10-14/h5-6,10,23H,2-4,7-9,11-13H2,1H3,(H,24,28).
What are the key properties of 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one?
2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one has a molecular weight of 394.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(methylideneamino)-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 91251213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).