2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H25N5O3 — CID 137152574

IUPAC2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2cccc(CNCCN3CCOCC3)c2)nc2cnccc12
InChIInChI=1S/C21H25N5O3/c27-21-18-4-5-22-14-19(18)24-20(25-21)15-29-17-3-1-2-16(12-17)13-23-6-7-26-8-10-28-11-9-26/h1-5,12,14,23H,6-11,13,15H2,(H,24,25,27)
InChIKeyDZTPUKGZYQJXBS-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.32
Rot. Bonds8

About 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137152574) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137152574
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2cccc(CNCCN3CCOCC3)c2)nc2cnccc12
InChIInChI=1S/C21H25N5O3/c27-21-18-4-5-22-14-19(18)24-20(25-21)15-29-17-3-1-2-16(12-17)13-23-6-7-26-8-10-28-11-9-26/h1-5,12,14,23H,6-11,13,15H2,(H,24,25,27)
InChIKeyDZTPUKGZYQJXBS-UHFFFAOYSA-N
XLogP1.32
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.32
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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Related Compounds

2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62968313
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152565
2-[(4-nitrophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137152440
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
6-(azetidin-1-yl)-2-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 156870459
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 39400901
2-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108994762
2-chloro-N-(cyclohexylmethyl)-5-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)methoxy]benzamide
CID 137152554
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137152574) is 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2cccc(CNCCN3CCOCC3)c2)nc2cnccc12.
What is the InChIKey of 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DZTPUKGZYQJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-21-18-4-5-22-14-19(18)24-20(25-21)15-29-17-3-1-2-16(12-17)13-23-6-7-26-8-10-28-11-9-26/h1-5,12,14,23H,6-11,13,15H2,(H,24,25,27).
What are the key properties of 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137152574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).