4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C21H27N5O2 — CID 147586109

IUPAC4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)C2
InChIInChI=1S/C21H27N5O2/c1-2-3-8-28-21-24-19(22)18-10-17(27)13-26(20(18)25-21)12-14-4-5-16-11-23-7-6-15(16)9-14/h4-5,9,23H,2-3,6-8,10-13H2,1H3,(H2,22,24,25)
InChIKeyFXJBGBKNSUXHQD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds6

About 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 147586109) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
PubChem CID147586109
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)C2
InChIInChI=1S/C21H27N5O2/c1-2-3-8-28-21-24-19(22)18-10-17(27)13-26(20(18)25-21)12-14-4-5-16-11-23-7-6-15(16)9-14/h4-5,9,23H,2-3,6-8,10-13H2,1H3,(H2,22,24,25)
InChIKeyFXJBGBKNSUXHQD-UHFFFAOYSA-N
XLogP2.02
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Amino-2-butoxy-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240432
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-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5,7-dihydropteridin-6-one
CID 59359854
4-Amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one
CID 73334258
4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one
CID 152851110
4-[4-[2-[2-(dimethylamino)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one
CID 153089859
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157609015
4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240437
4-Amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one
CID 46240525
4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
CID 46240734
4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
CID 46240736
4-Amino-2-butoxy-8-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240839

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 147586109) is 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCNC3)CC(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The InChIKey is FXJBGBKNSUXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-3-8-28-21-24-19(22)18-10-17(27)13-26(20(18)25-21)12-14-4-5-16-11-23-7-6-15(16)9-14/h4-5,9,23H,2-3,6-8,10-13H2,1H3,(H2,22,24,25).
What are the key properties of 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 147586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).