2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide

C26H27N5O3 — CID 175777517

IUPAC2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)ccc1/C(N)=N/O
InChIInChI=1S/C26H27N5O3/c1-3-34-24-14-18(8-10-21(24)26(27)31-32)22-15-25(30-16-29-22)28-13-12-20-19-7-5-4-6-17(19)9-11-23(20)33-2/h4-11,14-16,32H,3,12-13H2,1-2H3,(H2,27,31)(H,28,29,30)
InChIKeyUZRYBQSJIAYBAO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.45
Rot. Bonds9

About 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide

2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide (PubChem CID 175777517) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
PubChem CID175777517
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)ccc1/C(N)=N/O
InChIInChI=1S/C26H27N5O3/c1-3-34-24-14-18(8-10-21(24)26(27)31-32)22-15-25(30-16-29-22)28-13-12-20-19-7-5-4-6-17(19)9-11-23(20)33-2/h4-11,14-16,32H,3,12-13H2,1-2H3,(H2,27,31)(H,28,29,30)
InChIKeyUZRYBQSJIAYBAO-UHFFFAOYSA-N
XLogP4.45
TPSA114.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
CID 153408420
2-ethoxy-4-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]phenol
CID 137278874
6-chloro-N-[2-(2-ethoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380668
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 150391425
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
6-chloro-N-[2-(2-propoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380074
2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156562483

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide?
The IUPAC name of 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide (CID 175777517) is 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide?
The canonical SMILES for 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide is CCOc1cc(-c2cc(NCCc3c(OC)ccc4ccccc34)ncn2)ccc1/C(N)=N/O.
What is the InChIKey of 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide?
The InChIKey is UZRYBQSJIAYBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-34-24-14-18(8-10-21(24)26(27)31-32)22-15-25(30-16-29-22)28-13-12-20-19-7-5-4-6-17(19)9-11-23(20)33-2/h4-11,14-16,32H,3,12-13H2,1-2H3,(H2,27,31)(H,28,29,30).
What are the key properties of 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide?
2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide has a molecular weight of 457.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 175777517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).