2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide

C27H29N5O2 — CID 153408420

IUPAC2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
SMILESCCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1CC(N)=NO
InChIInChI=1S/C27H29N5O2/c1-3-34-25-14-21(10-11-22(25)15-26(28)32-33)24-16-27(31-17-30-24)29-13-12-19-8-9-20-6-4-5-7-23(20)18(19)2/h4-11,14,16-17,33H,3,12-13,15H2,1-2H3,(H2,28,32)(H,29,30,31)
InChIKeyFTBWFGDPPXZYLR-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.95
Rot. Bonds9

About 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide

2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide (PubChem CID 153408420) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
PubChem CID153408420
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
SMILESCCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1CC(N)=NO
InChIInChI=1S/C27H29N5O2/c1-3-34-25-14-21(10-11-22(25)15-26(28)32-33)24-16-27(31-17-30-24)29-13-12-19-8-9-20-6-4-5-7-23(20)18(19)2/h4-11,14,16-17,33H,3,12-13,15H2,1-2H3,(H2,28,32)(H,29,30,31)
InChIKeyFTBWFGDPPXZYLR-UHFFFAOYSA-N
XLogP4.95
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
CID 175777517
2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377
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-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156562483
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
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572
2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1H-indole-4-carboxylic acid
CID 135380540
6-chloro-N-[2-(2-ethoxynaphthalen-1-yl)ethyl]pyrimidin-4-amine
CID 135380668
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
CID 135380175

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide (CID 153408420) is 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide is CCOc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1CC(N)=NO.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide?
The InChIKey is FTBWFGDPPXZYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-34-25-14-21(10-11-22(25)15-26(28)32-33)24-16-27(31-17-30-24)29-13-12-19-8-9-20-6-4-5-7-23(20)18(19)2/h4-11,14,16-17,33H,3,12-13,15H2,1-2H3,(H2,28,32)(H,29,30,31).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide?
2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide has a molecular weight of 455.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 153408420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).